1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine

C23H20ClF2N5 — CID 164627529

IUPAC1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
SMILESNC1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C23H20ClF2N5/c24-14-7-13(8-16(26)9-14)18-11-28-12-19(22(18)31-5-3-17(27)4-6-31)23-29-20-2-1-15(25)10-21(20)30-23/h1-2,7-12,17H,3-6,27H2,(H,29,30)
InChIKeyNSIHZAYEDUOSFO-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.15
Rot. Bonds3

About 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine

1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine (PubChem CID 164627529) has the molecular formula C23H20ClF2N5 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
PubChem CID164627529
Molecular FormulaC23H20ClF2N5
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
SMILESNC1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C23H20ClF2N5/c24-14-7-13(8-16(26)9-14)18-11-28-12-19(22(18)31-5-3-17(27)4-6-31)23-29-20-2-1-15(25)10-21(20)30-23/h1-2,7-12,17H,3-6,27H2,(H,29,30)
InChIKeyNSIHZAYEDUOSFO-UHFFFAOYSA-N
XLogP5.15
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine (CID 164627529) is 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine is NC1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3ccc(F)cc3[nH]2)CC1.
What is the InChIKey of 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine?
The InChIKey is NSIHZAYEDUOSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5/c24-14-7-13(8-16(26)9-14)18-11-28-12-19(22(18)31-5-3-17(27)4-6-31)23-29-20-2-1-15(25)10-21(20)30-23/h1-2,7-12,17H,3-6,27H2,(H,29,30).
What are the key properties of 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine?
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine has a molecular weight of 439.90 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 164627529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).