2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide

C23H22ClF7N2O — CID 90979840

IUPAC2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CCC(CNc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22ClF7N2O/c1-21(33-20(34)16-10-14(22(26,27)28)2-4-18(16)24)8-6-13(7-9-21)12-32-15-3-5-19(25)17(11-15)23(29,30)31/h2-5,10-11,13,32H,6-9,12H2,1H3,(H,33,34)
InChIKeyHCBOKLSNCTZILQ-UHFFFAOYSA-N
MW510.88 g/mol
LogP7.31
Rot. Bonds5

About 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 90979840) has the molecular formula C23H22ClF7N2O and a molecular weight of 510.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID90979840
Molecular FormulaC23H22ClF7N2O
Molecular Weight510.88 g/mol
Exact Mass510.13
IUPAC Name2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CCC(CNc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22ClF7N2O/c1-21(33-20(34)16-10-14(22(26,27)28)2-4-18(16)24)8-6-13(7-9-21)12-32-15-3-5-19(25)17(11-15)23(29,30)31/h2-5,10-11,13,32H,6-9,12H2,1H3,(H,33,34)
InChIKeyHCBOKLSNCTZILQ-UHFFFAOYSA-N
XLogP7.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide (CID 90979840) is 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide is CC1(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CCC(CNc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is HCBOKLSNCTZILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF7N2O/c1-21(33-20(34)16-10-14(22(26,27)28)2-4-18(16)24)8-6-13(7-9-21)12-32-15-3-5-19(25)17(11-15)23(29,30)31/h2-5,10-11,13,32H,6-9,12H2,1H3,(H,33,34).
What are the key properties of 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 510.88 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-1-methylcyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).