3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide

C18H22FN5O — CID 125180059

IUPAC3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCCC[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)c1nccn1C
InChIInChI=1S/C18H22FN5O/c1-3-4-14(18-20-9-10-24(18)2)23-17(25)8-7-16-21-13-6-5-12(19)11-15(13)22-16/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,25)/t14-/m1/s1
InChIKeyXDRBEENPMROASV-CQSZACIVSA-N
MW343.41 g/mol
LogP3.03
Rot. Bonds7

About 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide

3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide (PubChem CID 125180059) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide.

Molecular Properties

Compound Name3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide
PubChem CID125180059
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCCC[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)c1nccn1C
InChIInChI=1S/C18H22FN5O/c1-3-4-14(18-20-9-10-24(18)2)23-17(25)8-7-16-21-13-6-5-12(19)11-15(13)22-16/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,25)/t14-/m1/s1
InChIKeyXDRBEENPMROASV-CQSZACIVSA-N
XLogP3.03
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide
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N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(2-methylimidazol-1-yl)propanamide
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1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
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3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(3-hydroxycyclobutyl)-thiophen-2-ylmethyl]propanamide
CID 91766589
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
3-(1H-benzimidazol-2-yl)-N-[1-(5-fluoro-1-methylindol-2-yl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide (CID 125180059) is 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide.
What is the SMILES notation for 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The canonical SMILES for 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide is CCC[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)c1nccn1C.
What is the InChIKey of 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The InChIKey is XDRBEENPMROASV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-3-4-14(18-20-9-10-24(18)2)23-17(25)8-7-16-21-13-6-5-12(19)11-15(13)22-16/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,25)/t14-/m1/s1.
What are the key properties of 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide?
3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide has a molecular weight of 343.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-benzimidazol-2-yl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]propanamide is sourced from PubChem (CID 125180059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).