2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid

C14H15F3N4O2 — CID 154635712

IUPAC2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2CC(=O)O)CC[C@H]1F
InChIInChI=1S/C14H15F3N4O2/c15-7-1-2-20(5-10(7)18)14-19-11-3-8(16)9(17)4-12(11)21(14)6-13(22)23/h3-4,7,10H,1-2,5-6,18H2,(H,22,23)/t7-,10-/m1/s1
InChIKeyYNUULPFWLJLMFD-GMSGAONNSA-N
MW328.29 g/mol
LogP1.27
Rot. Bonds3

About 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid (PubChem CID 154635712) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
PubChem CID154635712
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2CC(=O)O)CC[C@H]1F
InChIInChI=1S/C14H15F3N4O2/c15-7-1-2-20(5-10(7)18)14-19-11-3-8(16)9(17)4-12(11)21(14)6-13(22)23/h3-4,7,10H,1-2,5-6,18H2,(H,22,23)/t7-,10-/m1/s1
InChIKeyYNUULPFWLJLMFD-GMSGAONNSA-N
XLogP1.27
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 154635520
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 150035985
1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 154635530
1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 154635606
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485657
(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 154635698
2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
CID 154635585
1-[1-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485549

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid (CID 154635712) is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid is N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2CC(=O)O)CC[C@H]1F.
What is the InChIKey of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid?
The InChIKey is YNUULPFWLJLMFD-GMSGAONNSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-7-1-2-20(5-10(7)18)14-19-11-3-8(16)9(17)4-12(11)21(14)6-13(22)23/h3-4,7,10H,1-2,5-6,18H2,(H,22,23)/t7-,10-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid?
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid has a molecular weight of 328.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 154635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).