2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide

C20H18F4N4O — CID 56513994

IUPAC2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C20H18F4N4O/c21-14-3-2-13(8-15(14)22)28-6-5-11(10-28)9-25-20(29)12-1-4-16-17(7-12)27-19(26-16)18(23)24/h1-4,7-8,11,18H,5-6,9-10H2,(H,25,29)(H,26,27)
InChIKeyLGUNSCVXNIVSEN-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.03
Rot. Bonds5

About 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 56513994) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID56513994
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C20H18F4N4O/c21-14-3-2-13(8-15(14)22)28-6-5-11(10-28)9-25-20(29)12-1-4-16-17(7-12)27-19(26-16)18(23)24/h1-4,7-8,11,18H,5-6,9-10H2,(H,25,29)(H,26,27)
InChIKeyLGUNSCVXNIVSEN-UHFFFAOYSA-N
XLogP4.03
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
2-(difluoromethyl)-N-(oxan-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 138998345
N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
CID 86937278
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 110414295
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86848786
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide
CID 151903016
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 56513994) is 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is LGUNSCVXNIVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c21-14-3-2-13(8-15(14)22)28-6-5-11(10-28)9-25-20(29)12-1-4-16-17(7-12)27-19(26-16)18(23)24/h1-4,7-8,11,18H,5-6,9-10H2,(H,25,29)(H,26,27).
What are the key properties of 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).