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

C31H40F3N7O3 — CID 23549914

IUPAC4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O3/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)
InChIKeyRNCCMNNOZSWPQC-UHFFFAOYSA-N
MW615.70 g/mol
LogP7.29
Rot. Bonds10

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

4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549914) has the molecular formula C31H40F3N7O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549914
Molecular FormulaC31H40F3N7O3
Molecular Weight615.70 g/mol
Exact Mass615.31
IUPAC Name4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O3/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)
InChIKeyRNCCMNNOZSWPQC-UHFFFAOYSA-N
XLogP7.29
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 57.29
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?
The IUPAC name of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549914) is 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is 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?
The InChIKey is RNCCMNNOZSWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O3/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).
What are the key properties of 4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 615.70 g/mol, XLogP of 7.29, 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 is sourced from PubChem (CID 23549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).