4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

C35H36Cl2F5N3O4 — CID 57411189

IUPAC4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@@H]1N(CCCc2ccc(C(N)=O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35Cl2F2N3O2.C2HF3O2/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-41)40(28)15-5-6-20-9-11-21(12-10-20)31(39)42;3-2(4,5)1(6)7/h4,7-14,16,27-29,41H,5-6,15,17-18H2,1-3H3,(H2,39,42);(H,6,7)/t27-,28-,29-,33-;/m0./s1
InChIKeyZIILFMYCOFKPTE-CVJZGHLOSA-N
MW728.59 g/mol
LogP7.66
Rot. Bonds9

About 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 57411189) has the molecular formula C35H36Cl2F5N3O4 and a molecular weight of 728.59 g/mol. Its IUPAC name is 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID57411189
Molecular FormulaC35H36Cl2F5N3O4
Molecular Weight728.59 g/mol
Exact Mass727.20
IUPAC Name4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@@H]1N(CCCc2ccc(C(N)=O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H35Cl2F2N3O2.C2HF3O2/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-41)40(28)15-5-6-20-9-11-21(12-10-20)31(39)42;3-2(4,5)1(6)7/h4,7-14,16,27-29,41H,5-6,15,17-18H2,1-3H3,(H2,39,42);(H,6,7)/t27-,28-,29-,33-;/m0./s1
InChIKeyZIILFMYCOFKPTE-CVJZGHLOSA-N
XLogP7.66
TPSA127.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.59
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (CID 57411189) is 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)C[C@@H]1N(CCCc2ccc(C(N)=O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZIILFMYCOFKPTE-CVJZGHLOSA-N. The full InChI is InChI=1S/C33H35Cl2F2N3O2.C2HF3O2/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-41)40(28)15-5-6-20-9-11-21(12-10-20)31(39)42;3-2(4,5)1(6)7/h4,7-14,16,27-29,41H,5-6,15,17-18H2,1-3H3,(H2,39,42);(H,6,7)/t27-,28-,29-,33-;/m0./s1.
What are the key properties of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 728.59 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57411189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).