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

C27H31F3N6O2 — CID 22502358

IUPACN-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)31-25-32-34-35-33-25/h4-10,15,20,22H,11-14,16H2,1-3H3,(H2,31,32,33,34,35,37)
InChIKeyZNXVAOVLMHSNPW-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.72
Rot. Bonds6

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

N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 22502358) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID22502358
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC NameN-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)31-25-32-34-35-33-25/h4-10,15,20,22H,11-14,16H2,1-3H3,(H2,31,32,33,34,35,37)
InChIKeyZNXVAOVLMHSNPW-UHFFFAOYSA-N
XLogP5.72
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(8-tert-Butyl-3-cyclohexyl-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl)-N-(2H-tetrazol-5-yl)-benzamide
CID 10323446
4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58353067
4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58353338
CID 58353838
CID 58353838
CID 71243097
CID 71243097
4-(8-tert-Butyl-3-isopropyl-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl)-N-(2H-tetrazol-5-yl)-benzamide
CID 10072624
4-(3,8-Di-tert-butyl-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl)-N-(2H-tetrazol-5-yl)-benzamide
CID 10073298
4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-yl)benzamide
CID 56602802
N-(4-tert-butylcyclohexyl)-N-[[4-[[(Z)-N-iminocarbamohydrazonoyl]carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 136017643
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5-dimethylhexyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 163661062
4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10100286
4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 20770348

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 22502358) is N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZNXVAOVLMHSNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-26(2,3)20-11-13-22(14-12-20)36(24(38)19-5-4-6-21(15-19)27(28,29)30)16-17-7-9-18(10-8-17)23(37)31-25-32-34-35-33-25/h4-10,15,20,22H,11-14,16H2,1-3H3,(H2,31,32,33,34,35,37).
What are the key properties of N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).