2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole

C19H19F2N3 — CID 51137097

IUPAC2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)[nH]c2c1
InChIInChI=1S/C19H19F2N3/c1-12-2-5-17-18(8-12)23-19(22-17)14-6-7-24(11-14)10-13-3-4-15(20)16(21)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAEOZJUJWEQYZMT-AWEZNQCLSA-N
MW327.38 g/mol
LogP4.14
Rot. Bonds3

About 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole

2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole (PubChem CID 51137097) has the molecular formula C19H19F2N3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole
PubChem CID51137097
Molecular FormulaC19H19F2N3
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)[nH]c2c1
InChIInChI=1S/C19H19F2N3/c1-12-2-5-17-18(8-12)23-19(22-17)14-6-7-24(11-14)10-13-3-4-15(20)16(21)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAEOZJUJWEQYZMT-AWEZNQCLSA-N
XLogP4.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-6-methoxy-1H-benzimidazole
CID 75131975
6-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615105
6-fluoro-2-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75131930
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 51137111
(2S)-1-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-ol
CID 99851245
3,5-dimethyl-4-[[(3S)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 97328833
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 97258168
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 75615874
2-[[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyridine-4-carbonitrile
CID 118784728
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole (CID 51137097) is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole is Cc1ccc2nc([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)[nH]c2c1.
What is the InChIKey of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole?
The InChIKey is AEOZJUJWEQYZMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19F2N3/c1-12-2-5-17-18(8-12)23-19(22-17)14-6-7-24(11-14)10-13-3-4-15(20)16(21)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole?
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole has a molecular weight of 327.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 51137097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).