N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

C28H26F6N4OS — CID 102054815

IUPACN-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)C1CCCN1
InChIInChI=1S/C28H26F6N4OS/c29-27(30,31)19-14-20(28(32,33)34)16-21(15-19)36-26(40)38-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)37-25(39)22-12-7-13-35-22/h1-6,8-11,14-16,22-24,35H,7,12-13H2,(H,37,39)(H2,36,38,40)/t22?,23-,24-/m0/s1
InChIKeyOUSAHIBEBBVYNL-VYCPFJESSA-N
MW580.60 g/mol
LogP6.36
Rot. Bonds7

About N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (PubChem CID 102054815) has the molecular formula C28H26F6N4OS and a molecular weight of 580.60 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
PubChem CID102054815
Molecular FormulaC28H26F6N4OS
Molecular Weight580.60 g/mol
Exact Mass580.17
IUPAC NameN-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)C1CCCN1
InChIInChI=1S/C28H26F6N4OS/c29-27(30,31)19-14-20(28(32,33)34)16-21(15-19)36-26(40)38-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)37-25(39)22-12-7-13-35-22/h1-6,8-11,14-16,22-24,35H,7,12-13H2,(H,37,39)(H2,36,38,40)/t22?,23-,24-/m0/s1
InChIKeyOUSAHIBEBBVYNL-VYCPFJESSA-N
XLogP6.36
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 56601826
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
N-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 65490023
(2S)-N-benzhydrylpyrrolidine-2-carboxamide
CID 10663256
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolidine-2-carboxamide
CID 119301878
(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 102381772
(2S)-N-[(S)-hydroxy(phenyl)methyl]pyrrolidine-2-carboxamide
CID 101392822
N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 11701623
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (CID 102054815) is N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)C1CCCN1.
What is the InChIKey of N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is OUSAHIBEBBVYNL-VYCPFJESSA-N. The full InChI is InChI=1S/C28H26F6N4OS/c29-27(30,31)19-14-20(28(32,33)34)16-21(15-19)36-26(40)38-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)37-25(39)22-12-7-13-35-22/h1-6,8-11,14-16,22-24,35H,7,12-13H2,(H,37,39)(H2,36,38,40)/t22?,23-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 580.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102054815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).