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Chemical ID: 5881423

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4cc(cc(c4)OC)OC

Chemical ID:

5881423

Name [?]:

N-[[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-3,5-dimethoxy-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4cc(cc(c4)OC)OC

InChi [?]:

InChI=1/C29H29FN4O4/c1-4-14-33(29(36)21-15-24(37-2)17-25(16-21)38-3)19-28(35)31-27-18-26(20-8-6-5-7-9-20)32-34(27)23-12-10-22(30)11-13-23/h5-13,15-18H,4,14,19H2,1-3H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,36,38,2,24,23,25,22,26,16,18,15,19,3,34,30,32,10,5,21,29,17,14,33,31,11,9,6,27,20,8,12,4,13,7,28,35,37/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(37,38)/rA:38nCCCNCCONCCCNNCCCCCCFCCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;d22;s23;d24;d21s25;s4;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s31;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉FN₄O₄
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5127
Area:	761.239
Solvation:	-7.51828
Coulombic:	-61.2779

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	516.564
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.57
LogP (Chemaxon):	4.7

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value