4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline

C24H19ClF5N3 — CID 138644145

IUPAC4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C24H19ClF5N3/c25-17-10-20-21(11-18(17)27)33-23(32-20)22(24(28,29)30)13-3-1-12(2-4-13)15-7-8-31-19-6-5-14(26)9-16(15)19/h5-13,22H,1-4H2,(H,32,33)/t12?,13?,22-/m1/s1
InChIKeyFEHGVJLNIAVCPO-YLOAVBGFSA-N
MW479.88 g/mol
LogP7.66
Rot. Bonds3

About 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline

4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138644145) has the molecular formula C24H19ClF5N3 and a molecular weight of 479.88 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138644145
Molecular FormulaC24H19ClF5N3
Molecular Weight479.88 g/mol
Exact Mass479.12
IUPAC Name4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C24H19ClF5N3/c25-17-10-20-21(11-18(17)27)33-23(32-20)22(24(28,29)30)13-3-1-12(2-4-13)15-7-8-31-19-6-5-14(26)9-16(15)19/h5-13,22H,1-4H2,(H,32,33)/t12?,13?,22-/m1/s1
InChIKeyFEHGVJLNIAVCPO-YLOAVBGFSA-N
XLogP7.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline (CID 138644145) is 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCC([C@H](c4nc5cc(Cl)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1.
What is the InChIKey of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is FEHGVJLNIAVCPO-YLOAVBGFSA-N. The full InChI is InChI=1S/C24H19ClF5N3/c25-17-10-20-21(11-18(17)27)33-23(32-20)22(24(28,29)30)13-3-1-12(2-4-13)15-7-8-31-19-6-5-14(26)9-16(15)19/h5-13,22H,1-4H2,(H,32,33)/t12?,13?,22-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 479.88 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138644145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).