4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline

C23H17ClF6N4 — CID 138664047

IUPAC4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN([C@@H](c4nc5c(Cl)c(F)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C23H17ClF6N4/c24-18-19(27)15(26)10-17-20(18)33-22(32-17)21(23(28,29)30)34-7-4-11(5-8-34)13-3-6-31-16-2-1-12(25)9-14(13)16/h1-3,6,9-11,21H,4-5,7-8H2,(H,32,33)/t21-/m0/s1
InChIKeyAQATXFFFFOXUJI-NRFANRHFSA-N
MW498.86 g/mol
LogP6.66
Rot. Bonds3

About 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138664047) has the molecular formula C23H17ClF6N4 and a molecular weight of 498.86 g/mol. Its IUPAC name is 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID138664047
Molecular FormulaC23H17ClF6N4
Molecular Weight498.86 g/mol
Exact Mass498.10
IUPAC Name4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN([C@@H](c4nc5c(Cl)c(F)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C23H17ClF6N4/c24-18-19(27)15(26)10-17-20(18)33-22(32-17)21(23(28,29)30)34-7-4-11(5-8-34)13-3-6-31-16-2-1-12(25)9-14(13)16/h1-3,6,9-11,21H,4-5,7-8H2,(H,32,33)/t21-/m0/s1
InChIKeyAQATXFFFFOXUJI-NRFANRHFSA-N
XLogP6.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.86
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline (CID 138664047) is 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCN([C@@H](c4nc5c(Cl)c(F)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1.
What is the InChIKey of 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is AQATXFFFFOXUJI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17ClF6N4/c24-18-19(27)15(26)10-17-20(18)33-22(32-17)21(23(28,29)30)34-7-4-11(5-8-34)13-3-6-31-16-2-1-12(25)9-14(13)16/h1-3,6,9-11,21H,4-5,7-8H2,(H,32,33)/t21-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 498.86 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).