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

C20H19BrClF3N2O — CID 86631375

IUPAC3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClF3N2O/c1-27(19(28)13-8-14(20(23,24)25)10-15(21)9-13)18-6-7-26-11-17(18)12-2-4-16(22)5-3-12/h2-5,8-10,17-18,26H,6-7,11H2,1H3/t17-,18+/m0/s1
InChIKeyROVFBYFOIKJCNZ-ZWKOTPCHSA-N
MW475.74 g/mol
LogP5.34
Rot. Bonds3

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

3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 86631375) has the molecular formula C20H19BrClF3N2O and a molecular weight of 475.74 g/mol. Its IUPAC name is 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID86631375
Molecular FormulaC20H19BrClF3N2O
Molecular Weight475.74 g/mol
Exact Mass474.03
IUPAC Name3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClF3N2O/c1-27(19(28)13-8-14(20(23,24)25)10-15(21)9-13)18-6-7-26-11-17(18)12-2-4-16(22)5-3-12/h2-5,8-10,17-18,26H,6-7,11H2,1H3/t17-,18+/m0/s1
InChIKeyROVFBYFOIKJCNZ-ZWKOTPCHSA-N
XLogP5.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.74
LogP ≤ 55.34
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-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (CID 86631375) is 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is ROVFBYFOIKJCNZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19BrClF3N2O/c1-27(19(28)13-8-14(20(23,24)25)10-15(21)9-13)18-6-7-26-11-17(18)12-2-4-16(22)5-3-12/h2-5,8-10,17-18,26H,6-7,11H2,1H3/t17-,18+/m0/s1.
What are the key properties of 3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[(3R,4R)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 475.74 g/mol, XLogP of 5.34, 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-chlorophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86631375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).