trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide

C19H17F2N3O — CID 124607179

IUPACtrans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H17F2N3O/c20-11-5-6-15(21)13(9-11)12-10-14(12)19(25)22-8-7-18-23-16-3-1-2-4-17(16)24-18/h1-6,9,12,14H,7-8,10H2,(H,22,25)(H,23,24)/t12-,14+/m0/s1
InChIKeySTKVWBCDYGAWSO-GXTWGEPZSA-N
MW341.36 g/mol
LogP3.30
Rot. Bonds5

About trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 124607179) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
PubChem CID124607179
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nametrans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H17F2N3O/c20-11-5-6-15(21)13(9-11)12-10-14(12)19(25)22-8-7-18-23-16-3-1-2-4-17(16)24-18/h1-6,9,12,14H,7-8,10H2,(H,22,25)(H,23,24)/t12-,14+/m0/s1
InChIKeySTKVWBCDYGAWSO-GXTWGEPZSA-N
XLogP3.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187076
(4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51513570
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43229191
(1S,2R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98680037
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-1-(2,4-difluorophenyl)urea
CID 45076326
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
3-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119835113
trans-(1R,2R)-2-(2,5-difluorophenyl)-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 95782949

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide (CID 124607179) is trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide is O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1cc(F)ccc1F.
What is the InChIKey of trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is STKVWBCDYGAWSO-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-11-5-6-15(21)13(9-11)12-10-14(12)19(25)22-8-7-18-23-16-3-1-2-4-17(16)24-18/h1-6,9,12,14H,7-8,10H2,(H,22,25)(H,23,24)/t12-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).