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

C28H32F4N6O2 — CID 23549747

IUPAC4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Cc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H32F4N6O2/c1-27(2,3)20-8-10-23(11-9-20)38(24(39)14-18-12-21(28(30,31)32)15-22(29)13-18)16-17-4-6-19(7-5-17)25(40)33-26-34-36-37-35-26/h4-7,12-13,15,20,23H,8-11,14,16H2,1-3H3,(H2,33,34,35,36,37,40)
InChIKeyFWCDYUHXFAMZTD-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.79
Rot. Bonds7

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

4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549747) has the molecular formula C28H32F4N6O2 and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549747
Molecular FormulaC28H32F4N6O2
Molecular Weight560.60 g/mol
Exact Mass560.25
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Cc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H32F4N6O2/c1-27(2,3)20-8-10-23(11-9-20)38(24(39)14-18-12-21(28(30,31)32)15-22(29)13-18)16-17-4-6-19(7-5-17)25(40)33-26-34-36-37-35-26/h4-7,12-13,15,20,23H,8-11,14,16H2,1-3H3,(H2,33,34,35,36,37,40)
InChIKeyFWCDYUHXFAMZTD-UHFFFAOYSA-N
XLogP5.79
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549747) is 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Cc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is FWCDYUHXFAMZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O2/c1-27(2,3)20-8-10-23(11-9-20)38(24(39)14-18-12-21(28(30,31)32)15-22(29)13-18)16-17-4-6-19(7-5-17)25(40)33-26-34-36-37-35-26/h4-7,12-13,15,20,23H,8-11,14,16H2,1-3H3,(H2,33,34,35,36,37,40).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 560.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).