4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C32H34F3N7O3 — CID 23549934

IUPAC4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H34F3N7O3/c1-2-28(24-14-18-27(19-15-24)45-32(33,34)35)36-31(44)42(26-16-12-23(13-17-26)22-6-4-3-5-7-22)20-21-8-10-25(11-9-21)29(43)37-30-38-40-41-39-30/h8-19,22,28H,2-7,20H2,1H3,(H,36,44)(H2,37,38,39,40,41,43)
InChIKeyRDSLSZNUDAIJPL-UHFFFAOYSA-N
MW621.66 g/mol
LogP7.27
Rot. Bonds10

About 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549934) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549934
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H34F3N7O3/c1-2-28(24-14-18-27(19-15-24)45-32(33,34)35)36-31(44)42(26-16-12-23(13-17-26)22-6-4-3-5-7-22)20-21-8-10-25(11-9-21)29(43)37-30-38-40-41-39-30/h8-19,22,28H,2-7,20H2,1H3,(H,36,44)(H2,37,38,39,40,41,43)
InChIKeyRDSLSZNUDAIJPL-UHFFFAOYSA-N
XLogP7.27
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549835
4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549980
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159159439
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
CID 59117007

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549934) is 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is RDSLSZNUDAIJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-2-28(24-14-18-27(19-15-24)45-32(33,34)35)36-31(44)42(26-16-12-23(13-17-26)22-6-4-3-5-7-22)20-21-8-10-25(11-9-21)29(43)37-30-38-40-41-39-30/h8-19,22,28H,2-7,20H2,1H3,(H,36,44)(H2,37,38,39,40,41,43).
What are the key properties of 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 621.66 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).