(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

C32H31ClF6N4O2S — CID 10794699

IUPAC(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1
InChIKeyGSQYJDJNLLCNNJ-SVBPBHIXSA-N
MW685.13 g/mol
LogP6.60
Rot. Bonds9

About (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10794699) has the molecular formula C32H31ClF6N4O2S and a molecular weight of 685.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10794699
Molecular FormulaC32H31ClF6N4O2S
Molecular Weight685.13 g/mol
Exact Mass684.18
IUPAC Name(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1
InChIKeyGSQYJDJNLLCNNJ-SVBPBHIXSA-N
XLogP6.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10794699) is (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is GSQYJDJNLLCNNJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 685.13 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10794699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).