N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide

C29H37ClFN3O4 — CID 122555753

About N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide

N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 122555753) has the molecular formula C29H37ClFN3O4 and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 122555753
• Molecular Formula: C29H37ClFN3O4
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CCOCC2)c(Cl)c1)C1CCN(c2ccc(F)cc2)C1
• InChI: InChI=1S/C29H37ClFN3O4/c30-25-17-20(3-8-27(25)38-24-10-15-37-16-11-24)28(35)26(19-33-12-1-2-13-33)32-29(36)21-9-14-34(18-21)23-6-4-22(31)5-7-23/h3-8,17,21,24,26,28,35H,1-2,9-16,18-19H2,(H,32,36)/t21?,26-,28-/m1/s1
• InChIKey: UZMPMUUIDDERFL-OJOFUUPSSA-N
• XLogP: 4.18
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide (CID 122555753) is N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CCOCC2)c(Cl)c1)C1CCN(c2ccc(F)cc2)C1.

What is the InChIKey of N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is UZMPMUUIDDERFL-OJOFUUPSSA-N. The full InChI is InChI=1S/C29H37ClFN3O4/c30-25-17-20(3-8-27(25)38-24-10-15-37-16-11-24)28(35)26(19-33-12-1-2-13-33)32-29(36)21-9-14-34(18-21)23-6-4-22(31)5-7-23/h3-8,17,21,24,26,28,35H,1-2,9-16,18-19H2,(H,32,36)/t21?,26-,28-/m1/s1.

What are the key properties of N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide?

N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 546.08 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).