4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane

C32H42F3N7O3 — CID 157065269

IUPAC4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
SMILESC.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H38F3N7O3.CH4/c1-30(2,3)22-10-13-24(14-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-23-12-15-26(44-18-20-4-5-20)25(16-23)31(32,33)34;/h6-9,12,15-16,20,22,24H,4-5,10-11,13-14,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42);1H4
InChIKeyABUMZEPHEFTFGP-UHFFFAOYSA-N
MW629.73 g/mol
LogP7.53
Rot. Bonds9

About 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane

4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (PubChem CID 157065269) has the molecular formula C32H42F3N7O3 and a molecular weight of 629.73 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
PubChem CID157065269
Molecular FormulaC32H42F3N7O3
Molecular Weight629.73 g/mol
Exact Mass629.33
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
SMILESC.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H38F3N7O3.CH4/c1-30(2,3)22-10-13-24(14-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-23-12-15-26(44-18-20-4-5-20)25(16-23)31(32,33)34;/h6-9,12,15-16,20,22,24H,4-5,10-11,13-14,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42);1H4
InChIKeyABUMZEPHEFTFGP-UHFFFAOYSA-N
XLogP7.53
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane with MolForge

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
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)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027269
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173338103
4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 163601745
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68910432

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (CID 157065269) is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is C.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OCC3CC3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The InChIKey is ABUMZEPHEFTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3.CH4/c1-30(2,3)22-10-13-24(14-11-22)41(17-19-6-8-21(9-7-19)27(42)36-28-37-39-40-38-28)29(43)35-23-12-15-26(44-18-20-4-5-20)25(16-23)31(32,33)34;/h6-9,12,15-16,20,22,24H,4-5,10-11,13-14,17-18H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42);1H4.
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane has a molecular weight of 629.73 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is sourced from PubChem (CID 157065269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).