(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H14F6N2OS — CID 134411972

IUPAC(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@H]1C(=S)NC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2OS/c20-18(21,22)11-7-5-10(6-8-11)12-9-26-17(29)15(12)16(28)27-14-4-2-1-3-13(14)19(23,24)25/h1-8,12,15H,9H2,(H,26,29)(H,27,28)/t12-,15+/m1/s1
InChIKeyKVUBBKJMMIYTGR-DOMZBBRYSA-N
MW432.39 g/mol
LogP4.99
Rot. Bonds3

About (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134411972) has the molecular formula C19H14F6N2OS and a molecular weight of 432.39 g/mol. Its IUPAC name is (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134411972
Molecular FormulaC19H14F6N2OS
Molecular Weight432.39 g/mol
Exact Mass432.07
IUPAC Name(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@H]1C(=S)NC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2OS/c20-18(21,22)11-7-5-10(6-8-11)12-9-26-17(29)15(12)16(28)27-14-4-2-1-3-13(14)19(23,24)25/h1-8,12,15H,9H2,(H,26,29)(H,27,28)/t12-,15+/m1/s1
InChIKeyKVUBBKJMMIYTGR-DOMZBBRYSA-N
XLogP4.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-(3,5-dimethylphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411830
(3R,4S)-4-(4-fluorophenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 157022192
4-[4-[difluoro(phosphanyl)methyl]phenyl]-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 170046491
N-(2-methylphenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 142445131
3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549795
5-methyl-N-[2-(trifluoromethyl)phenyl]piperazine-2-carboxamide
CID 63102747
3-hydroxy-5-oxo-N-[2-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-carboxamide
CID 142439171
(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46214606
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
(15S)-N-[2-(trifluoromethyl)phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1331323
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134411972) is (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)[C@H]1C(=S)NC[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KVUBBKJMMIYTGR-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H14F6N2OS/c20-18(21,22)11-7-5-10(6-8-11)12-9-26-17(29)15(12)16(28)27-14-4-2-1-3-13(14)19(23,24)25/h1-8,12,15H,9H2,(H,26,29)(H,27,28)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 432.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134411972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).