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

C23H21ClF2N4 — CID 138633877

IUPAC4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESC[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H21ClF2N4/c1-13(23-28-21-11-18(24)19(26)12-22(21)29-23)30-8-5-14(6-9-30)16-4-7-27-20-3-2-15(25)10-17(16)20/h2-4,7,10-14H,5-6,8-9H2,1H3,(H,28,29)/t13-/m1/s1
InChIKeyNBFOGJQZLKWEIJ-CYBMUJFWSA-N
MW426.90 g/mol
LogP5.98
Rot. Bonds3

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

4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138633877) has the molecular formula C23H21ClF2N4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID138633877
Molecular FormulaC23H21ClF2N4
Molecular Weight426.90 g/mol
Exact Mass426.14
IUPAC Name4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESC[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H21ClF2N4/c1-13(23-28-21-11-18(24)19(26)12-22(21)29-23)30-8-5-14(6-9-30)16-4-7-27-20-3-2-15(25)10-17(16)20/h2-4,7,10-14H,5-6,8-9H2,1H3,(H,28,29)/t13-/m1/s1
InChIKeyNBFOGJQZLKWEIJ-CYBMUJFWSA-N
XLogP5.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline (CID 138633877) is 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline is C[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is NBFOGJQZLKWEIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF2N4/c1-13(23-28-21-11-18(24)19(26)12-22(21)29-23)30-8-5-14(6-9-30)16-4-7-27-20-3-2-15(25)10-17(16)20/h2-4,7,10-14H,5-6,8-9H2,1H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 426.90 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138633877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).