1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C27H33F3N4O2 — CID 166062458

IUPAC1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)NCc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2C)CC1=O
InChIInChI=1S/C27H33F3N4O2/c1-3-33-17-20(15-25(33)35)26(36)31-16-19-4-5-23(14-18(19)2)32-22-6-8-24(9-7-22)34-12-10-21(11-13-34)27(28,29)30/h4-9,14,20-21,32H,3,10-13,15-17H2,1-2H3,(H,31,36)
InChIKeyVAAYSZVMMFDRGK-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.00
Rot. Bonds7

About 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 166062458) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID166062458
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)NCc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2C)CC1=O
InChIInChI=1S/C27H33F3N4O2/c1-3-33-17-20(15-25(33)35)26(36)31-16-19-4-5-23(14-18(19)2)32-22-6-8-24(9-7-22)34-12-10-21(11-13-34)27(28,29)30/h4-9,14,20-21,32H,3,10-13,15-17H2,1-2H3,(H,31,36)
InChIKeyVAAYSZVMMFDRGK-UHFFFAOYSA-N
XLogP5.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-oxo-N-[1-[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]ethyl]pyrrolidine-3-carboxamide
CID 163722787
N-[(2-chloro-4-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143820684
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 168752895
N-[[2-fluoro-4-[4-(4-methylpiperidin-1-yl)anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 170180091
N-[[4-[[5-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062185
N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 122697279
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752889
(3R)-1-ethyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 39568663
N-hydroxy-1-methyl-5-oxo-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 166062567
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 166062458) is 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CCN1CC(C(=O)NCc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2C)CC1=O.
What is the InChIKey of 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VAAYSZVMMFDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-3-33-17-20(15-25(33)35)26(36)31-16-19-4-5-23(14-18(19)2)32-22-6-8-24(9-7-22)34-12-10-21(11-13-34)27(28,29)30/h4-9,14,20-21,32H,3,10-13,15-17H2,1-2H3,(H,31,36).
What are the key properties of 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[[2-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166062458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).