(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C29H31Cl2F3N2O4 — CID 118653854

About (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118653854) has the molecular formula C29H31Cl2F3N2O4 and a molecular weight of 599.48 g/mol. Its IUPAC name is (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118653854
• Molecular Formula: C29H31Cl2F3N2O4
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.16
• IUPAC Name: (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN([C@@H](c3cc(Cl)cc(Cl)c3)C(F)F)CC2)cc1F
• InChI: InChI=1S/C29H31Cl2F3N2O4/c30-19-10-18(11-20(31)12-19)26(27(33)34)35-8-5-16(6-9-35)15-40-25-14-23(32)22(13-21(25)17-3-4-17)28(37)36-7-1-2-24(36)29(38)39/h10-14,16-17,24,26-27H,1-9,15H2,(H,38,39)/t24-,26-/m0/s1
• InChIKey: IJWHIPKMRWPION-AHWVRZQESA-N
• XLogP: 6.80
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 118653854) is (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN([C@@H](c3cc(Cl)cc(Cl)c3)C(F)F)CC2)cc1F.

What is the InChIKey of (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IJWHIPKMRWPION-AHWVRZQESA-N. The full InChI is InChI=1S/C29H31Cl2F3N2O4/c30-19-10-18(11-20(31)12-19)26(27(33)34)35-8-5-16(6-9-35)15-40-25-14-23(32)22(13-21(25)17-3-4-17)28(37)36-7-1-2-24(36)29(38)39/h10-14,16-17,24,26-27H,1-9,15H2,(H,38,39)/t24-,26-/m0/s1.

What are the key properties of (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 599.48 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).