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

C32H44F3N7O3 — CID 158185421

IUPAC4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
SMILESC.CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O3.CH4/c1-5-6-17-44-26-16-13-23(18-25(26)31(32,33)34)35-29(43)41(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(42)36-28-37-39-40-38-28;/h7-10,13,16,18,22,24H,5-6,11-12,14-15,17,19H2,1-4H3,(H,35,43)(H2,36,37,38,39,40,42);1H4
InChIKeyFZBVWHQRSKCZKW-UHFFFAOYSA-N
MW631.74 g/mol
LogP7.92
Rot. Bonds10

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

4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (PubChem CID 158185421) has the molecular formula C32H44F3N7O3 and a molecular weight of 631.74 g/mol. Its IUPAC name is 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.

Molecular Properties

Compound Name4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
PubChem CID158185421
Molecular FormulaC32H44F3N7O3
Molecular Weight631.74 g/mol
Exact Mass631.35
IUPAC Name4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
SMILESC.CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O3.CH4/c1-5-6-17-44-26-16-13-23(18-25(26)31(32,33)34)35-29(43)41(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(42)36-28-37-39-40-38-28;/h7-10,13,16,18,22,24H,5-6,11-12,14-15,17,19H2,1-4H3,(H,35,43)(H2,36,37,38,39,40,42);1H4
InChIKeyFZBVWHQRSKCZKW-UHFFFAOYSA-N
XLogP7.92
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The IUPAC name of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane (CID 158185421) is 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane.
What is the SMILES notation for 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The canonical SMILES for 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is C.CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
The InChIKey is FZBVWHQRSKCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O3.CH4/c1-5-6-17-44-26-16-13-23(18-25(26)31(32,33)34)35-29(43)41(24-14-11-22(12-15-24)30(2,3)4)19-20-7-9-21(10-8-20)27(42)36-28-37-39-40-38-28;/h7-10,13,16,18,22,24H,5-6,11-12,14-15,17,19H2,1-4H3,(H,35,43)(H2,36,37,38,39,40,42);1H4.
What are the key properties of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane?
4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane has a molecular weight of 631.74 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane is sourced from PubChem (CID 158185421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).