1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C27H33ClFN3O3 — CID 123435780

About 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123435780) has the molecular formula C27H33ClFN3O3 and a molecular weight of 502.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 123435780
• Molecular Formula: C27H33ClFN3O3
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(F)c1)C1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H33ClFN3O3/c28-20-4-6-21(7-5-20)32-14-11-19(16-32)27(34)30-24(17-31-12-1-2-13-31)26(33)18-3-10-25(23(29)15-18)35-22-8-9-22/h3-7,10,15,19,22,24,26,33H,1-2,8-9,11-14,16-17H2,(H,30,34)
• InChIKey: JDOJAKWILRVBIO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 123435780) is 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(F)c1)C1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is JDOJAKWILRVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O3/c28-20-4-6-21(7-5-20)32-14-11-19(16-32)27(34)30-24(17-31-12-1-2-13-31)26(33)18-3-10-25(23(29)15-18)35-22-8-9-22/h3-7,10,15,19,22,24,26,33H,1-2,8-9,11-14,16-17H2,(H,30,34).

What are the key properties of 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 502.03 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123435780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).