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Chemical ID: 5897037

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NC4CC4)NC(=O)Nc5ccccc5F

Chemical ID:

5897037

Name [?]:

N-cyclopropyl-5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NC4CC4)NC(=O)Nc5ccccc5F

InChi [?]:

InChI=1/C28H30FN5O3/c1-37-26-9-5-4-8-25(26)34-16-14-33(15-17-34)24-13-12-20(18-21(24)27(35)30-19-10-11-19)31-28(36)32-23-7-3-2-6-22(23)29/h2-9,12-13,18-19H,10-11,14-17H2,1H3,(H,30,35)(H2,31,32,36)

InChi Info:

AuxInfo=1/1/N:1,34,33,6,5,35,32,7,4,25,26,17,16,11,13,10,14,19,24,18,20,36,31,15,8,3,21,28,37,23,27,30,12,9,22,29,2/E:(10,11)(14,15)(16,17)/rA:37nCOCCCCCCNCCNCCCCCCCCCONCCCNCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s24s25;s18;s27;d28;s28;s30;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀FN₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9961
Area:	753.098
Solvation:	-6.83137
Coulombic:	-79.4175

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	503.568
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.53
LogP (Chemaxon):	4.26

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