N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine

C18H26F2N4 — CID 98872965

IUPACN-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)C[C@@H]1CCN([C@H](C)c2nc3ccccc3n2C(F)F)C1
InChIInChI=1S/C18H26F2N4/c1-4-22(3)11-14-9-10-23(12-14)13(2)17-21-15-7-5-6-8-16(15)24(17)18(19)20/h5-8,13-14,18H,4,9-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyUPWPVKRISVOSNH-KGLIPLIRSA-N
MW336.43 g/mol
LogP3.77
Rot. Bonds6

About N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine

N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine (PubChem CID 98872965) has the molecular formula C18H26F2N4 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
PubChem CID98872965
Molecular FormulaC18H26F2N4
Molecular Weight336.43 g/mol
Exact Mass336.21
IUPAC NameN-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)C[C@@H]1CCN([C@H](C)c2nc3ccccc3n2C(F)F)C1
InChIInChI=1S/C18H26F2N4/c1-4-22(3)11-14-9-10-23(12-14)13(2)17-21-15-7-5-6-8-16(15)24(17)18(19)20/h5-8,13-14,18H,4,9-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyUPWPVKRISVOSNH-KGLIPLIRSA-N
XLogP3.77
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
CID 98872967
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775778
2-[1-[4-(azetidin-1-yl)piperidin-1-yl]ethyl]-1-(difluoromethyl)benzimidazole
CID 154766136
N-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55739430
ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
CID 25330445
1-(difluoromethyl)-2-[1-(2,3-dihydroindol-1-yl)ethyl]benzimidazole
CID 112810866
2-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]phenol
CID 46555831
1-(difluoromethyl)-2-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzimidazole
CID 17428540
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
1-(difluoromethyl)-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzimidazole
CID 42926494

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine (CID 98872965) is N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine is CCN(C)C[C@@H]1CCN([C@H](C)c2nc3ccccc3n2C(F)F)C1.
What is the InChIKey of N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine?
The InChIKey is UPWPVKRISVOSNH-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26F2N4/c1-4-22(3)11-14-9-10-23(12-14)13(2)17-21-15-7-5-6-8-16(15)24(17)18(19)20/h5-8,13-14,18H,4,9-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine?
N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine has a molecular weight of 336.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 98872965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).