1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide

About 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide

1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 166893290) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID	166893290
Molecular Formula	C28H30ClFN4O4
Molecular Weight	541.02 g/mol
Exact Mass	540.19
IUPAC Name	1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILES	N#CC(O)C(CC1CCNC1O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F
InChI	InChI=1S/C28H30ClFN4O4/c29-21-8-6-18(22(30)14-21)7-9-26(36)34-16-20(17-4-2-1-3-5-17)13-24(34)28(38)33-23(25(35)15-31)12-19-10-11-32-27(19)37/h1-9,14,19-20,23-25,27,32,35,37H,10-13,16H2,(H,33,38)/b9-7+
InChIKey	RIQAZWULIIVBPN-VQHVLOKHSA-N
XLogP	2.56
TPSA	125.69 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 166893290) is 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide is N#CC(O)C(CC1CCNC1O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F.

What is the InChIKey of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is RIQAZWULIIVBPN-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c29-21-8-6-18(22(30)14-21)7-9-26(36)34-16-20(17-4-2-1-3-5-17)13-24(34)28(38)33-23(25(35)15-31)12-19-10-11-32-27(19)37/h1-9,14,19-20,23-25,27,32,35,37H,10-13,16H2,(H,33,38)/b9-7+.

What are the key properties of 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide?

1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 541.02 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-hydroxypyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166893290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).