(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride

C25H28ClF7N2O2 — CID 86624550

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CCO)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H27F7N2O2.ClH/c1-15-9-19(26)3-4-20(15)22-14-34(7-8-35)6-5-21(22)23(36)33(2)13-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h3-4,9-12,21-22,35H,5-8,13-14H2,1-2H3;1H/t21-,22+;/m1./s1
InChIKeyBIGDCNOODOKMDQ-NSLUPJTDSA-N
MW556.95 g/mol
LogP5.65
Rot. Bonds6

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 86624550) has the molecular formula C25H28ClF7N2O2 and a molecular weight of 556.95 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID86624550
Molecular FormulaC25H28ClF7N2O2
Molecular Weight556.95 g/mol
Exact Mass556.17
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CCO)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H27F7N2O2.ClH/c1-15-9-19(26)3-4-20(15)22-14-34(7-8-35)6-5-21(22)23(36)33(2)13-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h3-4,9-12,21-22,35H,5-8,13-14H2,1-2H3;1H/t21-,22+;/m1./s1
InChIKeyBIGDCNOODOKMDQ-NSLUPJTDSA-N
XLogP5.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride (CID 86624550) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@@H]1CN(CCO)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is BIGDCNOODOKMDQ-NSLUPJTDSA-N. The full InChI is InChI=1S/C25H27F7N2O2.ClH/c1-15-9-19(26)3-4-20(15)22-14-34(7-8-35)6-5-21(22)23(36)33(2)13-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32;/h3-4,9-12,21-22,35H,5-8,13-14H2,1-2H3;1H/t21-,22+;/m1./s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 556.95 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 86624550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).