(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride

C20H23Cl2F3N2OS — CID 69277051

IUPAC(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride
SMILESCc1ccsc1[C@H]1CNCC[C@@H]1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C20H22ClF3N2OS.ClH/c1-12-4-6-28-18(12)17-10-25-5-3-16(17)19(27)26(2)11-13-7-14(20(22,23)24)9-15(21)8-13;/h4,6-9,16-17,25H,3,5,10-11H2,1-2H3;1H/t16-,17-;/m0./s1
InChIKeyANLCQPUWLLHKOE-QJHJCNPRSA-N
MW467.38 g/mol
LogP5.50
Rot. Bonds4

About (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride

(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride (PubChem CID 69277051) has the molecular formula C20H23Cl2F3N2OS and a molecular weight of 467.38 g/mol. Its IUPAC name is (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride
PubChem CID69277051
Molecular FormulaC20H23Cl2F3N2OS
Molecular Weight467.38 g/mol
Exact Mass466.09
IUPAC Name(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride
SMILESCc1ccsc1[C@H]1CNCC[C@@H]1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C20H22ClF3N2OS.ClH/c1-12-4-6-28-18(12)17-10-25-5-3-16(17)19(27)26(2)11-13-7-14(20(22,23)24)9-15(21)8-13;/h4,6-9,16-17,25H,3,5,10-11H2,1-2H3;1H/t16-,17-;/m0./s1
InChIKeyANLCQPUWLLHKOE-QJHJCNPRSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride (CID 69277051) is (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride is Cc1ccsc1[C@H]1CNCC[C@@H]1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is ANLCQPUWLLHKOE-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H22ClF3N2OS.ClH/c1-12-4-6-28-18(12)17-10-25-5-3-16(17)19(27)26(2)11-13-7-14(20(22,23)24)9-15(21)8-13;/h4,6-9,16-17,25H,3,5,10-11H2,1-2H3;1H/t16-,17-;/m0./s1.
What are the key properties of (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride?
(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 467.38 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 69277051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).