4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline

C25H23ClF2N4 — CID 138664229

IUPAC4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C25H23ClF2N4/c26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31)/t24-/m1/s1
InChIKeyQLEBIRGGHLTDEN-XMMPIXPASA-N
MW452.94 g/mol
LogP6.37
Rot. Bonds4

About 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138664229) has the molecular formula C25H23ClF2N4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID138664229
Molecular FormulaC25H23ClF2N4
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1
InChIInChI=1S/C25H23ClF2N4/c26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31)/t24-/m1/s1
InChIKeyQLEBIRGGHLTDEN-XMMPIXPASA-N
XLogP6.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline (CID 138664229) is 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCN([C@@H](c4nc5cc(Cl)c(F)cc5[nH]4)C4CC4)CC3)c2c1.
What is the InChIKey of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is QLEBIRGGHLTDEN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23ClF2N4/c26-19-12-22-23(13-20(19)28)31-25(30-22)24(15-1-2-15)32-9-6-14(7-10-32)17-5-8-29-21-4-3-16(27)11-18(17)21/h3-5,8,11-15,24H,1-2,6-7,9-10H2,(H,30,31)/t24-/m1/s1.
What are the key properties of 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 452.94 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).