(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine

C18H18F3N5 — CID 155194016

IUPAC(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F
InChIInChI=1S/C18H18F3N5/c19-11-2-4-16-17(7-11)26(9-13-3-1-12(20)8-23-13)18(24-16)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1
InChIKeyCQNHXOLZNAHFGV-HUUCEWRRSA-N
MW361.37 g/mol
LogP2.63
Rot. Bonds3

About (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine

(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 155194016) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID155194016
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Name(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F
InChIInChI=1S/C18H18F3N5/c19-11-2-4-16-17(7-11)26(9-13-3-1-12(20)8-23-13)18(24-16)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1
InChIKeyCQNHXOLZNAHFGV-HUUCEWRRSA-N
XLogP2.63
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 155194016) is (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine is N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F.
What is the InChIKey of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is CQNHXOLZNAHFGV-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H18F3N5/c19-11-2-4-16-17(7-11)26(9-13-3-1-12(20)8-23-13)18(24-16)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 361.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155194016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).