3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

C21H21BrClF3N2O — CID 86631377

IUPAC3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3/t17-,19+/m0/s1
InChIKeyBDRLEKOLFSBGKT-PKOBYXMFSA-N
MW489.76 g/mol
LogP5.65
Rot. Bonds3

About 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 86631377) has the molecular formula C21H21BrClF3N2O and a molecular weight of 489.76 g/mol. Its IUPAC name is 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID86631377
Molecular FormulaC21H21BrClF3N2O
Molecular Weight489.76 g/mol
Exact Mass488.05
IUPAC Name3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3/t17-,19+/m0/s1
InChIKeyBDRLEKOLFSBGKT-PKOBYXMFSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (CID 86631377) is 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is Cc1cc([C@@H]2CNCC[C@H]2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is BDRLEKOLFSBGKT-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 489.76 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R,4R)-3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86631377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).