N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide

C29H27F3N6O2 — CID 22502013

IUPACN-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)24-8-4-7-23(17-24)27(40)38(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)33-28-34-36-37-35-28/h4,7-17,20H,1-3,5-6,18H2,(H2,33,34,35,36,37,39)
InChIKeyKNGUPFKHEDBGBE-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.37
Rot. Bonds7

About N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide

N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 22502013) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID22502013
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC NameN-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)24-8-4-7-23(17-24)27(40)38(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)33-28-34-36-37-35-28/h4,7-17,20H,1-3,5-6,18H2,(H2,33,34,35,36,37,39)
InChIKeyKNGUPFKHEDBGBE-UHFFFAOYSA-N
XLogP6.37
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 22502013) is N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KNGUPFKHEDBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c30-29(31,32)24-8-4-7-23(17-24)27(40)38(25-15-13-21(14-16-25)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)33-28-34-36-37-35-28/h4,7-17,20H,1-3,5-6,18H2,(H2,33,34,35,36,37,39).
What are the key properties of N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22502013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).