(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride

C29H33ClF7N3O3 — CID 87762505

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C29H32F7N3O3.ClH/c1-18-11-22(30)3-4-23(18)25-16-38(17-26(40)39-7-9-42-10-8-39)6-5-24(25)27(41)37(2)15-19-12-20(28(31,32)33)14-21(13-19)29(34,35)36;/h3-4,11-14,24-25H,5-10,15-17H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyJKGZUDNRFWNXEG-KGQXAQPSSA-N
MW640.04 g/mol
LogP5.52
Rot. Bonds6

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 87762505) has the molecular formula C29H33ClF7N3O3 and a molecular weight of 640.04 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride
PubChem CID87762505
Molecular FormulaC29H33ClF7N3O3
Molecular Weight640.04 g/mol
Exact Mass639.21
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C29H32F7N3O3.ClH/c1-18-11-22(30)3-4-23(18)25-16-38(17-26(40)39-7-9-42-10-8-39)6-5-24(25)27(41)37(2)15-19-12-20(28(31,32)33)14-21(13-19)29(34,35)36;/h3-4,11-14,24-25H,5-10,15-17H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyJKGZUDNRFWNXEG-KGQXAQPSSA-N
XLogP5.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.04
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride with MolForge

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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)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride (CID 87762505) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@@H]1CN(CC(=O)N2CCOCC2)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)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is JKGZUDNRFWNXEG-KGQXAQPSSA-N. The full InChI is InChI=1S/C29H32F7N3O3.ClH/c1-18-11-22(30)3-4-23(18)25-16-38(17-26(40)39-7-9-42-10-8-39)6-5-24(25)27(41)37(2)15-19-12-20(28(31,32)33)14-21(13-19)29(34,35)36;/h3-4,11-14,24-25H,5-10,15-17H2,1-2H3;1H/t24-,25+;/m1./s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 640.04 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87762505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).