(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

C35H32Cl2F4N2O5 — CID 137442505

About (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (PubChem CID 137442505) has the molecular formula C35H32Cl2F4N2O5 and a molecular weight of 707.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 137442505
• Molecular Formula: C35H32Cl2F4N2O5
• Molecular Weight: 707.55 g/mol
• Exact Mass: 706.16
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)OC(=O)C(F)(F)F)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C35H32Cl2F4N2O5/c1-34(17-42(18-34)30(21-6-3-2-4-7-21)22-12-23(36)14-24(37)13-22)19-47-29-16-27(38)26(15-25(29)20-9-10-20)31(44)43-11-5-8-28(43)32(45)48-33(46)35(39,40)41/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3/t28-,30?/m0/s1
• InChIKey: AEBQHCQPQRONLS-MBCWZBCWSA-N
• XLogP: 7.74
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.55
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate (CID 137442505) is (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)OC(=O)C(F)(F)F)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

The InChIKey is AEBQHCQPQRONLS-MBCWZBCWSA-N. The full InChI is InChI=1S/C35H32Cl2F4N2O5/c1-34(17-42(18-34)30(21-6-3-2-4-7-21)22-12-23(36)14-24(37)13-22)19-47-29-16-27(38)26(15-25(29)20-9-10-20)31(44)43-11-5-8-28(43)32(45)48-33(46)35(39,40)41/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3/t28-,30?/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 707.55 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 137442505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).