(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C18H25F3N4O — CID 129336404

IUPAC(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1c([C@@H]2CCCN2[C@H]2CCN(CC(F)(F)F)C2=O)nc2c1CCCC2
InChIInChI=1S/C18H25F3N4O/c1-23-13-6-3-2-5-12(13)22-16(23)14-7-4-9-25(14)15-8-10-24(17(15)26)11-18(19,20)21/h14-15H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyKCUVGJGEQGKSEB-GJZGRUSLSA-N
MW370.42 g/mol
LogP2.60
Rot. Bonds3

About (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 129336404) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID129336404
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1c([C@@H]2CCCN2[C@H]2CCN(CC(F)(F)F)C2=O)nc2c1CCCC2
InChIInChI=1S/C18H25F3N4O/c1-23-13-6-3-2-5-12(13)22-16(23)14-7-4-9-25(14)15-8-10-24(17(15)26)11-18(19,20)21/h14-15H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyKCUVGJGEQGKSEB-GJZGRUSLSA-N
XLogP2.60
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (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) is (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cn1c([C@@H]2CCCN2[C@H]2CCN(CC(F)(F)F)C2=O)nc2c1CCCC2.
What is the InChIKey of (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is KCUVGJGEQGKSEB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25F3N4O/c1-23-13-6-3-2-5-12(13)22-16(23)14-7-4-9-25(14)15-8-10-24(17(15)26)11-18(19,20)21/h14-15H,2-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 370.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 129336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).