(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide

C26H26F7N3O3 — CID 25027805

IUPAC(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7N3O3/c1-13-8-18(27)4-5-19(13)21-12-36(24(39)22(34)37)7-6-20(21)23(38)35(3)14(2)15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,14,20-21H,6-7,12H2,1-3H3,(H2,34,37)/t14-,20-,21+/m0/s1
InChIKeySRLYUYRWDOPUDB-SZFUDVHCSA-N
MW561.50 g/mol
LogP4.81
Rot. Bonds4

About (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (PubChem CID 25027805) has the molecular formula C26H26F7N3O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
PubChem CID25027805
Molecular FormulaC26H26F7N3O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7N3O3/c1-13-8-18(27)4-5-19(13)21-12-36(24(39)22(34)37)7-6-20(21)23(38)35(3)14(2)15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,14,20-21H,6-7,12H2,1-3H3,(H2,34,37)/t14-,20-,21+/m0/s1
InChIKeySRLYUYRWDOPUDB-SZFUDVHCSA-N
XLogP4.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (CID 25027805) is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The InChIKey is SRLYUYRWDOPUDB-SZFUDVHCSA-N. The full InChI is InChI=1S/C26H26F7N3O3/c1-13-8-18(27)4-5-19(13)21-12-36(24(39)22(34)37)7-6-20(21)23(38)35(3)14(2)15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,14,20-21H,6-7,12H2,1-3H3,(H2,34,37)/t14-,20-,21+/m0/s1.
What are the key properties of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is sourced from PubChem (CID 25027805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).