(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride

C26H29ClF7N3O2 — CID 86624582

IUPAC(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CN(CC(N)=O)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C26H28F7N3O2.ClH/c1-14-8-19(27)4-5-20(14)22-12-36(13-23(34)37)7-6-21(22)24(38)35(3)15(2)16-9-17(25(28,29)30)11-18(10-16)26(31,32)33;/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H2,34,37);1H/t15-,21+,22-;/m1./s1
InChIKeyYMFUTMWDPPTUSN-WGDSAINVSA-N
MW583.98 g/mol
LogP5.70
Rot. Bonds6

About (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride

(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 86624582) has the molecular formula C26H29ClF7N3O2 and a molecular weight of 583.98 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID86624582
Molecular FormulaC26H29ClF7N3O2
Molecular Weight583.98 g/mol
Exact Mass583.18
IUPAC Name(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1CN(CC(N)=O)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C26H28F7N3O2.ClH/c1-14-8-19(27)4-5-20(14)22-12-36(13-23(34)37)7-6-21(22)24(38)35(3)15(2)16-9-17(25(28,29)30)11-18(10-16)26(31,32)33;/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H2,34,37);1H/t15-,21+,22-;/m1./s1
InChIKeyYMFUTMWDPPTUSN-WGDSAINVSA-N
XLogP5.70
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride (CID 86624582) is (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1CN(CC(N)=O)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is YMFUTMWDPPTUSN-WGDSAINVSA-N. The full InChI is InChI=1S/C26H28F7N3O2.ClH/c1-14-8-19(27)4-5-20(14)22-12-36(13-23(34)37)7-6-21(22)24(38)35(3)15(2)16-9-17(25(28,29)30)11-18(10-16)26(31,32)33;/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H2,34,37);1H/t15-,21+,22-;/m1./s1.
What are the key properties of (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride?
(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 583.98 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 86624582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).