N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide

C27H21F5N4O3 — CID 154979509

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide (PubChem CID 154979509) has the molecular formula C27H21F5N4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide
• PubChem CID: 154979509
• Molecular Formula: C27H21F5N4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide
• SMILES: C/C(=C\c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H21F5N4O3/c1-16(18-3-5-20(6-4-18)39-27(30,31)32)10-17-2-7-23-22(11-17)21(8-9-34-23)25(38)35-14-24(37)36-15-26(28,29)12-19(36)13-33/h2-11,19H,12,14-15H2,1H3,(H,35,38)/b16-10+/t19-/m0/s1
• InChIKey: MKGBJRYLOAYMFA-XLCPLWEUSA-N
• XLogP: 5.18
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide (CID 154979509) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide is C/C(=C\c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide?

The InChIKey is MKGBJRYLOAYMFA-XLCPLWEUSA-N. The full InChI is InChI=1S/C27H21F5N4O3/c1-16(18-3-5-20(6-4-18)39-27(30,31)32)10-17-2-7-23-22(11-17)21(8-9-34-23)25(38)35-14-24(37)36-15-26(28,29)12-19(36)13-33/h2-11,19H,12,14-15H2,1H3,(H,35,38)/b16-10+/t19-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide is sourced from PubChem (CID 154979509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).