N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

C33H32F3N3O3 — CID 68942918

About N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 68942918) has the molecular formula C33H32F3N3O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
• PubChem CID: 68942918
• Molecular Formula: C33H32F3N3O3
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.24
• IUPAC Name: N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
• SMILES: C[C@@H]1CC[C@H](CCNC(=O)C=Cc2ccc(OCc3ccccc3)cc2)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
• InChI: InChI=1S/C33H32F3N3O3/c1-22-7-11-25(39(22)26-12-15-30-28(19-26)29(33(34,35)36)20-32(41)38-30)17-18-37-31(40)16-10-23-8-13-27(14-9-23)42-21-24-5-3-2-4-6-24/h2-6,8-10,12-16,19-20,22,25H,7,11,17-18,21H2,1H3,(H,37,40)(H,38,41)/t22-,25-/m1/s1
• InChIKey: YMUJXUYHGGBOHA-RCZVLFRGSA-N
• XLogP: 6.70
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 68942918) is N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is C[C@@H]1CC[C@H](CCNC(=O)C=Cc2ccc(OCc3ccccc3)cc2)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.

What is the InChIKey of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?

The InChIKey is YMUJXUYHGGBOHA-RCZVLFRGSA-N. The full InChI is InChI=1S/C33H32F3N3O3/c1-22-7-11-25(39(22)26-12-15-30-28(19-26)29(33(34,35)36)20-32(41)38-30)17-18-37-31(40)16-10-23-8-13-27(14-9-23)42-21-24-5-3-2-4-6-24/h2-6,8-10,12-16,19-20,22,25H,7,11,17-18,21H2,1H3,(H,37,40)(H,38,41)/t22-,25-/m1/s1.

What are the key properties of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?

N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 575.63 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 68942918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).