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

C27H32F3N7O3 — CID 23550062

IUPAC4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-7,10-11,14-15,19,21H,8-9,12-13,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyVSGDYFXFEPKTGU-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.99
Rot. Bonds7

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

4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550062) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23550062
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-7,10-11,14-15,19,21H,8-9,12-13,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyVSGDYFXFEPKTGU-UHFFFAOYSA-N
XLogP5.99
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550062) is 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VSGDYFXFEPKTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-7,10-11,14-15,19,21H,8-9,12-13,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 559.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).