4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H34ClN7O2 — CID 23549808

IUPAC4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C27H34ClN7O2/c1-17-5-12-21(15-23(17)28)29-26(37)35(22-13-10-20(11-14-22)27(2,3)4)16-18-6-8-19(9-7-18)24(36)30-25-31-33-34-32-25/h5-9,12,15,20,22H,10-11,13-14,16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34,36)
InChIKeySBXXTMPQCOLPOD-UHFFFAOYSA-N
MW524.07 g/mol
LogP6.05
Rot. Bonds6

About 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549808) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549808
Molecular FormulaC27H34ClN7O2
Molecular Weight524.07 g/mol
Exact Mass523.25
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C27H34ClN7O2/c1-17-5-12-21(15-23(17)28)29-26(37)35(22-13-10-20(11-14-22)27(2,3)4)16-18-6-8-19(9-7-18)24(36)30-25-31-33-34-32-25/h5-9,12,15,20,22H,10-11,13-14,16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34,36)
InChIKeySBXXTMPQCOLPOD-UHFFFAOYSA-N
XLogP6.05
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68910432
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
CID 160582992
4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123093
4-[[(4-tert-butylcyclohexyl)-[(3,5-dibromophenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid;4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 158825300
4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
CID 11951319

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549808) is 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1Cl.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is SBXXTMPQCOLPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-17-5-12-21(15-23(17)28)29-26(37)35(22-13-10-20(11-14-22)27(2,3)4)16-18-6-8-19(9-7-18)24(36)30-25-31-33-34-32-25/h5-9,12,15,20,22H,10-11,13-14,16H2,1-4H3,(H,29,37)(H2,30,31,32,33,34,36).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 524.07 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).