(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H23F3N4O — CID 129344370

IUPAC(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)CCN1CC(F)(F)F
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)10-23-9-7-14(16(23)25)24-8-3-6-13(24)15-21-11-4-1-2-5-12(11)22-15/h13-14H,1-10H2,(H,21,22)/t13-,14+/m1/s1
InChIKeyZFUIMXOWFYGVLJ-KGLIPLIRSA-N
MW356.39 g/mol
LogP2.59
Rot. Bonds3

About (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 129344370) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID129344370
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)CCN1CC(F)(F)F
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)10-23-9-7-14(16(23)25)24-8-3-6-13(24)15-21-11-4-1-2-5-12(11)22-15/h13-14H,1-10H2,(H,21,22)/t13-,14+/m1/s1
InChIKeyZFUIMXOWFYGVLJ-KGLIPLIRSA-N
XLogP2.59
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)-1H-imidazol-5-yl]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 14754221
1-(4-methylpiperazin-1-yl)-2-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 128965874
5-methyl-3-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128983475
1-[(3S)-3-methylpiperidin-1-yl]-2-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 129341613
N,N-bis(2-cyanoethyl)-2-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]acetamide
CID 129477314
CID 14754222
CID 14754222
3-[2-(1-Methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 128981082
N-methyl-2-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 128981165
3-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 128983453
(3S)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129336403
(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129336404
(3R)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129336405

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 129344370) is (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is ZFUIMXOWFYGVLJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)10-23-9-7-14(16(23)25)24-8-3-6-13(24)15-21-11-4-1-2-5-12(11)22-15/h13-14H,1-10H2,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 356.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 129344370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).