2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide

C23H26ClF3N2O — CID 71039000

IUPAC2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1CCC(C)([C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N(C)C1
InChIInChI=1S/C23H26ClF3N2O/c1-15-12-13-22(2,29(3)14-15)20(16-8-5-4-6-9-16)28-21(30)17-10-7-11-18(19(17)24)23(25,26)27/h4-11,15,20H,12-14H2,1-3H3,(H,28,30)/t15?,20-,22?/m1/s1
InChIKeyXRTKFXZHSOMJOY-YOMPXFNTSA-N
MW438.92 g/mol
LogP5.95
Rot. Bonds4

About 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 71039000) has the molecular formula C23H26ClF3N2O and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID71039000
Molecular FormulaC23H26ClF3N2O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1CCC(C)([C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N(C)C1
InChIInChI=1S/C23H26ClF3N2O/c1-15-12-13-22(2,29(3)14-15)20(16-8-5-4-6-9-16)28-21(30)17-10-7-11-18(19(17)24)23(25,26)27/h4-11,15,20H,12-14H2,1-3H3,(H,28,30)/t15?,20-,22?/m1/s1
InChIKeyXRTKFXZHSOMJOY-YOMPXFNTSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide (CID 71039000) is 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide is CC1CCC(C)([C@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)c2ccccc2)N(C)C1.
What is the InChIKey of 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XRTKFXZHSOMJOY-YOMPXFNTSA-N. The full InChI is InChI=1S/C23H26ClF3N2O/c1-15-12-13-22(2,29(3)14-15)20(16-8-5-4-6-9-16)28-21(30)17-10-7-11-18(19(17)24)23(25,26)27/h4-11,15,20H,12-14H2,1-3H3,(H,28,30)/t15?,20-,22?/m1/s1.
What are the key properties of 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.92 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71039000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).