(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

C28H35Cl2N3O3 — CID 118058514

About (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 118058514) has the molecular formula C28H35Cl2N3O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 118058514
• Molecular Formula: C28H35Cl2N3O3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 531.21
• IUPAC Name: (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CCC2)c(Cl)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H35Cl2N3O3/c29-21-7-9-22(10-8-21)33-15-12-20(17-33)28(35)31-25(18-32-13-1-2-14-32)27(34)19-6-11-26(24(30)16-19)36-23-4-3-5-23/h6-11,16,20,23,25,27,34H,1-5,12-15,17-18H2,(H,31,35)/t20-,25-,27-/m1/s1
• InChIKey: PPCPWNTVNKFQKM-CMTYHFORSA-N
• XLogP: 5.07
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 118058514) is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CCC2)c(Cl)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

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

The InChIKey is PPCPWNTVNKFQKM-CMTYHFORSA-N. The full InChI is InChI=1S/C28H35Cl2N3O3/c29-21-7-9-22(10-8-21)33-15-12-20(17-33)28(35)31-25(18-32-13-1-2-14-32)27(34)19-6-11-26(24(30)16-19)36-23-4-3-5-23/h6-11,16,20,23,25,27,34H,1-5,12-15,17-18H2,(H,31,35)/t20-,25-,27-/m1/s1.

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

(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).