(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

C20H25Cl2FN4 — CID 120760438

IUPAC(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCCn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2c(F)cccc21.Cl.Cl
InChIInChI=1S/C20H23FN4.2ClH/c1-2-25-18-10-6-9-16(21)20(18)23-19(25)13-24-11-15(17(22)12-24)14-7-4-3-5-8-14;;/h3-10,15,17H,2,11-13,22H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyRFKUJMOJXPLZDX-WUGUAYAESA-N
MW411.35 g/mol
LogP3.97
Rot. Bonds4

About (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 120760438) has the molecular formula C20H25Cl2FN4 and a molecular weight of 411.35 g/mol. Its IUPAC name is (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID120760438
Molecular FormulaC20H25Cl2FN4
Molecular Weight411.35 g/mol
Exact Mass410.14
IUPAC Name(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCCn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2c(F)cccc21.Cl.Cl
InChIInChI=1S/C20H23FN4.2ClH/c1-2-25-18-10-6-9-16(21)20(18)23-19(25)13-24-11-15(17(22)12-24)14-7-4-3-5-8-14;;/h3-10,15,17H,2,11-13,22H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyRFKUJMOJXPLZDX-WUGUAYAESA-N
XLogP3.97
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride with MolForge

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Related Compounds

1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121128
[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759715
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770494
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166253499
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
[(2S,4S)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128986804
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770495
1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]cyclohexan-1-amine
CID 64672025
(3S,4R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761572
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (CID 120760438) is (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is CCn1c(CN2C[C@@H](N)[C@H](c3ccccc3)C2)nc2c(F)cccc21.Cl.Cl.
What is the InChIKey of (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is RFKUJMOJXPLZDX-WUGUAYAESA-N. The full InChI is InChI=1S/C20H23FN4.2ClH/c1-2-25-18-10-6-9-16(21)20(18)23-19(25)13-24-11-15(17(22)12-24)14-7-4-3-5-8-14;;/h3-10,15,17H,2,11-13,22H2,1H3;2*1H/t15-,17+;;/m0../s1.
What are the key properties of (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 411.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120760438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).