(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C18H18ClF2N5 — CID 162390756

IUPAC(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CC[C@H]1F
InChIInChI=1S/C18H18ClF2N5/c19-11-1-3-13(23-8-11)9-26-17-4-2-12(20)7-16(17)24-18(26)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1
InChIKeyDIONTKXHTISPEX-HUUCEWRRSA-N
MW377.83 g/mol
LogP3.15
Rot. Bonds3

About (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 162390756) has the molecular formula C18H18ClF2N5 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID162390756
Molecular FormulaC18H18ClF2N5
Molecular Weight377.83 g/mol
Exact Mass377.12
IUPAC Name(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CC[C@H]1F
InChIInChI=1S/C18H18ClF2N5/c19-11-1-3-13(23-8-11)9-26-17-4-2-12(20)7-16(17)24-18(26)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1
InChIKeyDIONTKXHTISPEX-HUUCEWRRSA-N
XLogP3.15
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 162390756) is (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CC[C@H]1F.
What is the InChIKey of (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is DIONTKXHTISPEX-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H18ClF2N5/c19-11-1-3-13(23-8-11)9-26-17-4-2-12(20)7-16(17)24-18(26)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)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 377.83 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 162390756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).