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

C29H30Cl2F4N2O4 — CID 118648834

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

(2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid (PubChem CID 118648834) has the molecular formula C29H30Cl2F4N2O4 and a molecular weight of 617.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid
• PubChem CID: 118648834
• Molecular Formula: C29H30Cl2F4N2O4
• Molecular Weight: 617.47 g/mol
• Exact Mass: 616.15
• IUPAC Name: (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid
• SMILES: O=C(N[C@H](C(=O)O)C1CC1)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C29H30Cl2F4N2O4/c30-19-9-18(10-20(31)11-19)26(29(33,34)35)37-7-5-15(6-8-37)14-41-24-13-23(32)22(12-21(24)16-1-2-16)27(38)36-25(28(39)40)17-3-4-17/h9-13,15-17,25-26H,1-8,14H2,(H,36,38)(H,39,40)/t25-,26?/m0/s1
• InChIKey: BJOSVXWSWIOXAN-PMCHYTPCSA-N
• XLogP: 7.00
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.47
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid (CID 118648834) is (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid.

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

The canonical SMILES for (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid is O=C(N[C@H](C(=O)O)C1CC1)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.

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

The InChIKey is BJOSVXWSWIOXAN-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H30Cl2F4N2O4/c30-19-9-18(10-20(31)11-19)26(29(33,34)35)37-7-5-15(6-8-37)14-41-24-13-23(32)22(12-21(24)16-1-2-16)27(38)36-25(28(39)40)17-3-4-17/h9-13,15-17,25-26H,1-8,14H2,(H,36,38)(H,39,40)/t25-,26?/m0/s1.

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

(2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid has a molecular weight of 617.47 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 118648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).