tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate

C34H42Cl2F2N4O3 — CID 67095317

IUPACtert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H42Cl2F2N4O3/c1-32(2,3)17-22-19-42(30(43)40-18-21-12-14-41(15-13-21)31(44)45-33(4,5)6)29(24-8-7-9-26(36)28(24)38)34(22,20-39)25-11-10-23(35)16-27(25)37/h7-11,16,21-22,29H,12-15,17-19H2,1-6H3,(H,40,43)/t22-,29-,34-/m1/s1
InChIKeyUGOXSEVLZOKVJL-SZSMIVMPSA-N
MW663.64 g/mol
LogP8.50
Rot. Bonds5

About tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 67095317) has the molecular formula C34H42Cl2F2N4O3 and a molecular weight of 663.64 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID67095317
Molecular FormulaC34H42Cl2F2N4O3
Molecular Weight663.64 g/mol
Exact Mass662.26
IUPAC Nametert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C34H42Cl2F2N4O3/c1-32(2,3)17-22-19-42(30(43)40-18-21-12-14-41(15-13-21)31(44)45-33(4,5)6)29(24-8-7-9-26(36)28(24)38)34(22,20-39)25-11-10-23(35)16-27(25)37/h7-11,16,21-22,29H,12-15,17-19H2,1-6H3,(H,40,43)/t22-,29-,34-/m1/s1
InChIKeyUGOXSEVLZOKVJL-SZSMIVMPSA-N
XLogP8.50
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 67095317) is tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)C[C@@H]1CN(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UGOXSEVLZOKVJL-SZSMIVMPSA-N. The full InChI is InChI=1S/C34H42Cl2F2N4O3/c1-32(2,3)17-22-19-42(30(43)40-18-21-12-14-41(15-13-21)31(44)45-33(4,5)6)29(24-8-7-9-26(36)28(24)38)34(22,20-39)25-11-10-23(35)16-27(25)37/h7-11,16,21-22,29H,12-15,17-19H2,1-6H3,(H,40,43)/t22-,29-,34-/m1/s1.
What are the key properties of tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 663.64 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67095317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).