[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid

C13H13F3N4O2 — CID 155143060

IUPAC[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN(c2nc3cc(F)c(F)cc3[nH]2)CC[C@@H]1F
InChIInChI=1S/C13H13F3N4O2/c14-6-1-2-20(5-11(6)19-13(21)22)12-17-9-3-7(15)8(16)4-10(9)18-12/h3-4,6,11,19H,1-2,5H2,(H,17,18)(H,21,22)/t6-,11+/m0/s1
InChIKeyFRYNVAAPPDLMQL-UPONEAKYSA-N
MW314.27 g/mol
LogP2.03
Rot. Bonds2

About [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid

[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid (PubChem CID 155143060) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid
PubChem CID155143060
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN(c2nc3cc(F)c(F)cc3[nH]2)CC[C@@H]1F
InChIInChI=1S/C13H13F3N4O2/c14-6-1-2-20(5-11(6)19-13(21)22)12-17-9-3-7(15)8(16)4-10(9)18-12/h3-4,6,11,19H,1-2,5H2,(H,17,18)(H,21,22)/t6-,11+/m0/s1
InChIKeyFRYNVAAPPDLMQL-UPONEAKYSA-N
XLogP2.03
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole
CID 155710043
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
1-(6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 3556705
[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate
CID 175310335
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamic acid
CID 155143155
2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563125
N-[1-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440284
1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-cyclopentylpiperidine-4-carboxamide
CID 67033890
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
3-(5,6-difluoro-1H-benzimidazol-2-yl)benzimidazole-5-carboxylic acid
CID 163890077

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid (CID 155143060) is [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CN(c2nc3cc(F)c(F)cc3[nH]2)CC[C@@H]1F.
What is the InChIKey of [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid?
The InChIKey is FRYNVAAPPDLMQL-UPONEAKYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-6-1-2-20(5-11(6)19-13(21)22)12-17-9-3-7(15)8(16)4-10(9)18-12/h3-4,6,11,19H,1-2,5H2,(H,17,18)(H,21,22)/t6-,11+/m0/s1.
What are the key properties of [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid?
[(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid has a molecular weight of 314.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamic acid is sourced from PubChem (CID 155143060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).