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

C19H20Cl2FN5 — CID 155142874

IUPAC(3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCC(c1ccc(Cl)cn1)n1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H20Cl2FN5/c1-11(16-4-2-13(21)9-24-16)27-18-5-3-12(20)8-17(18)25-19(27)26-7-6-14(22)15(23)10-26/h2-5,8-9,11,14-15H,6-7,10,23H2,1H3/t11?,14-,15-/m1/s1
InChIKeySMWCMASHDAMBOA-PJYWTSEFSA-N
MW408.31 g/mol
LogP4.22
Rot. Bonds3

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

(3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155142874) has the molecular formula C19H20Cl2FN5 and a molecular weight of 408.31 g/mol. Its IUPAC name is (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155142874
Molecular FormulaC19H20Cl2FN5
Molecular Weight408.31 g/mol
Exact Mass407.11
IUPAC Name(3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCC(c1ccc(Cl)cn1)n1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H20Cl2FN5/c1-11(16-4-2-13(21)9-24-16)27-18-5-3-12(20)8-17(18)25-19(27)26-7-6-14(22)15(23)10-26/h2-5,8-9,11,14-15H,6-7,10,23H2,1H3/t11?,14-,15-/m1/s1
InChIKeySMWCMASHDAMBOA-PJYWTSEFSA-N
XLogP4.22
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155142874) is (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is CC(c1ccc(Cl)cn1)n1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(Cl)ccc21.
What is the InChIKey of (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is SMWCMASHDAMBOA-PJYWTSEFSA-N. The full InChI is InChI=1S/C19H20Cl2FN5/c1-11(16-4-2-13(21)9-24-16)27-18-5-3-12(20)8-17(18)25-19(27)26-7-6-14(22)15(23)10-26/h2-5,8-9,11,14-15H,6-7,10,23H2,1H3/t11?,14-,15-/m1/s1.
What are the key properties of (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 408.31 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-chloro-1-[1-(5-chloro-2-pyridinyl)ethyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155142874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).