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

C28H33F7N4O2 — CID 12001282

IUPAC(2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)NCCN[C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C28H33F7N4O2/c1-16-11-22(29)5-6-24(16)25-15-23(37-9-8-36-18(3)40)7-10-39(25)26(41)38(4)17(2)19-12-20(27(30,31)32)14-21(13-19)28(33,34)35/h5-6,11-14,17,23,25,37H,7-10,15H2,1-4H3,(H,36,40)/t17-,23+,25-/m1/s1
InChIKeyGFVSLDANFPBOML-WSNNEZGNSA-N
MW590.58 g/mol
LogP6.22
Rot. Bonds7

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

(2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 12001282) has the molecular formula C28H33F7N4O2 and a molecular weight of 590.58 g/mol. Its IUPAC name is (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID12001282
Molecular FormulaC28H33F7N4O2
Molecular Weight590.58 g/mol
Exact Mass590.25
IUPAC Name(2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)NCCN[C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C28H33F7N4O2/c1-16-11-22(29)5-6-24(16)25-15-23(37-9-8-36-18(3)40)7-10-39(25)26(41)38(4)17(2)19-12-20(27(30,31)32)14-21(13-19)28(33,34)35/h5-6,11-14,17,23,25,37H,7-10,15H2,1-4H3,(H,36,40)/t17-,23+,25-/m1/s1
InChIKeyGFVSLDANFPBOML-WSNNEZGNSA-N
XLogP6.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Casopitant
CID 9917021
Vestipitant
CID 9832383
Orvepitant
CID 9852175
Vestipitant Mesylate
CID 24969622
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
Casopitant Mesylate
CID 11686295
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
CID 10290124
CID 10290124
NK1 receptor antagonist 2
CID 24969015
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 12001282) is (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is CC(=O)NCCN[C@H]1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is GFVSLDANFPBOML-WSNNEZGNSA-N. The full InChI is InChI=1S/C28H33F7N4O2/c1-16-11-22(29)5-6-24(16)25-15-23(37-9-8-36-18(3)40)7-10-39(25)26(41)38(4)17(2)19-12-20(27(30,31)32)14-21(13-19)28(33,34)35/h5-6,11-14,17,23,25,37H,7-10,15H2,1-4H3,(H,36,40)/t17-,23+,25-/m1/s1.
What are the key properties of (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 590.58 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-acetamidoethylamino)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 12001282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).