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Chemical ID: 5881458

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)C3CCCCC3

Chemical ID:

5881458

Name [?]:

N-[[2-(2,3-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-cyclohexanecarboxamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)C3CCCCC3

InChi [?]:

InChI=1/C27H40N4O2/c1-7-16-30(26(33)21-13-9-8-10-14-21)18-25(32)28-24-17-23(27(4,5)6)29-31(24)22-15-11-12-19(2)20(22)3/h11-12,15,17,21H,7-10,13-14,16,18H2,1-6H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,21,20,23,24,25,2,31,30,32,16,17,29,33,15,3,10,5,18,19,28,14,11,9,6,26,22,8,12,4,13,7,27/E:(4,5,6)(9,10)(13,14)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s18;s11;s22;s22;s22;s4;d26;s26;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9858
Area:	713.599
Solvation:	-3.85421
Coulombic:	-43.0347

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.632
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.47
LogP (Chemaxon):	6.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value