2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide

C24H27F3N4O2 — CID 168752895

IUPAC2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C1NCCC1C(=O)NCc1cccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-9-12-31(13-10-17)20-6-4-18(5-7-20)30-19-3-1-2-16(14-19)15-29-23(33)21-8-11-28-22(21)32/h1-7,14,17,21,30H,8-13,15H2,(H,28,32)(H,29,33)
InChIKeyRUSUOBNWDLTAFK-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.96
Rot. Bonds6

About 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide

2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 168752895) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID168752895
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C1NCCC1C(=O)NCc1cccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-9-12-31(13-10-17)20-6-4-18(5-7-20)30-19-3-1-2-16(14-19)15-29-23(33)21-8-11-28-22(21)32/h1-7,14,17,21,30H,8-13,15H2,(H,28,32)(H,29,33)
InChIKeyRUSUOBNWDLTAFK-UHFFFAOYSA-N
XLogP3.96
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide (CID 168752895) is 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide is O=C1NCCC1C(=O)NCc1cccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is RUSUOBNWDLTAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c25-24(26,27)17-9-12-31(13-10-17)20-6-4-18(5-7-20)30-19-3-1-2-16(14-19)15-29-23(33)21-8-11-28-22(21)32/h1-7,14,17,21,30H,8-13,15H2,(H,28,32)(H,29,33).
What are the key properties of 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 168752895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).