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

C29H29Cl2F5N2O4 — CID 118653742

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

(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 118653742) has the molecular formula C29H29Cl2F5N2O4 and a molecular weight of 635.46 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
• PubChem CID: 118653742
• Molecular Formula: C29H29Cl2F5N2O4
• Molecular Weight: 635.46 g/mol
• Exact Mass: 634.14
• IUPAC Name: (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C29H29Cl2F5N2O4/c30-18-7-17(8-19(31)9-18)26(29(34,35)36)37-5-3-15(4-6-37)14-42-25-12-23(33)22(11-21(25)16-1-2-16)27(39)38-13-20(32)10-24(38)28(40)41/h7-9,11-12,15-16,20,24,26H,1-6,10,13-14H2,(H,40,41)/t20-,24+,26?/m1/s1
• InChIKey: UOLRHMQTGWDDMB-LLHWJCAFSA-N
• XLogP: 7.04
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.46
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 118653742) is (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.

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

The InChIKey is UOLRHMQTGWDDMB-LLHWJCAFSA-N. The full InChI is InChI=1S/C29H29Cl2F5N2O4/c30-18-7-17(8-19(31)9-18)26(29(34,35)36)37-5-3-15(4-6-37)14-42-25-12-23(33)22(11-21(25)16-1-2-16)27(39)38-13-20(32)10-24(38)28(40)41/h7-9,11-12,15-16,20,24,26H,1-6,10,13-14H2,(H,40,41)/t20-,24+,26?/m1/s1.

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

(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 635.46 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).