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

C27H30F7N3O — CID 51002995

IUPAC(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NC2CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-15-10-20(28)4-7-23(15)24-14-22(35-21-5-6-21)8-9-37(24)25(38)36(3)16(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4,7,10-13,16,21-22,24,35H,5-6,8-9,14H2,1-3H3/t16-,22+,24-/m1/s1
InChIKeyVPSGABLRZGFPPI-CFJRQAHESA-N
MW545.54 g/mol
LogP7.24
Rot. Bonds5

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

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 51002995) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID51002995
Molecular FormulaC27H30F7N3O
Molecular Weight545.54 g/mol
Exact Mass545.23
IUPAC Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NC2CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-15-10-20(28)4-7-23(15)24-14-22(35-21-5-6-21)8-9-37(24)25(38)36(3)16(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4,7,10-13,16,21-22,24,35H,5-6,8-9,14H2,1-3H3/t16-,22+,24-/m1/s1
InChIKeyVPSGABLRZGFPPI-CFJRQAHESA-N
XLogP7.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 51002995) is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](NC2CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is VPSGABLRZGFPPI-CFJRQAHESA-N. The full InChI is InChI=1S/C27H30F7N3O/c1-15-10-20(28)4-7-23(15)24-14-22(35-21-5-6-21)8-9-37(24)25(38)36(3)16(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4,7,10-13,16,21-22,24,35H,5-6,8-9,14H2,1-3H3/t16-,22+,24-/m1/s1.
What are the key properties of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 51002995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).