4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H31F3N6O3 — CID 22502204

IUPAC4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F3N6O3/c1-26(2,3)20-10-12-21(13-11-20)36(24(38)19-8-14-22(15-9-19)39-27(28,29)30)16-17-4-6-18(7-5-17)23(37)31-25-32-34-35-33-25/h4-9,14-15,20-21H,10-13,16H2,1-3H3,(H2,31,32,33,34,35,37)
InChIKeyJCVUGXPDUHBAJY-UHFFFAOYSA-N
MW544.58 g/mol
LogP5.60
Rot. Bonds7

About 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502204) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22502204
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31F3N6O3/c1-26(2,3)20-10-12-21(13-11-20)36(24(38)19-8-14-22(15-9-19)39-27(28,29)30)16-17-4-6-18(7-5-17)23(37)31-25-32-34-35-33-25/h4-9,14-15,20-21H,10-13,16H2,1-3H3,(H2,31,32,33,34,35,37)
InChIKeyJCVUGXPDUHBAJY-UHFFFAOYSA-N
XLogP5.60
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502204) is 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is JCVUGXPDUHBAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-26(2,3)20-10-12-21(13-11-20)36(24(38)19-8-14-22(15-9-19)39-27(28,29)30)16-17-4-6-18(7-5-17)23(37)31-25-32-34-35-33-25/h4-9,14-15,20-21H,10-13,16H2,1-3H3,(H2,31,32,33,34,35,37).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 544.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).