4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline

C25H25ClFN3 — CID 138633858

IUPAC4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C25H25ClFN3/c1-15(25-29-23-8-6-18(26)13-24(23)30-25)12-16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)14-21(20)22/h6-11,13-17H,2-5,12H2,1H3,(H,29,30)/t15-,16?,17?/m0/s1
InChIKeyDGVSBEYQWGRUPG-GTPINHCMSA-N
MW421.95 g/mol
LogP7.37
Rot. Bonds4

About 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline

4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138633858) has the molecular formula C25H25ClFN3 and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138633858
Molecular FormulaC25H25ClFN3
Molecular Weight421.95 g/mol
Exact Mass421.17
IUPAC Name4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C25H25ClFN3/c1-15(25-29-23-8-6-18(26)13-24(23)30-25)12-16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)14-21(20)22/h6-11,13-17H,2-5,12H2,1H3,(H,29,30)/t15-,16?,17?/m0/s1
InChIKeyDGVSBEYQWGRUPG-GTPINHCMSA-N
XLogP7.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline (CID 138633858) is 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline is C[C@@H](CC1CCC(c2ccnc3ccc(F)cc23)CC1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is DGVSBEYQWGRUPG-GTPINHCMSA-N. The full InChI is InChI=1S/C25H25ClFN3/c1-15(25-29-23-8-6-18(26)13-24(23)30-25)12-16-2-4-17(5-3-16)20-10-11-28-22-9-7-19(27)14-21(20)22/h6-11,13-17H,2-5,12H2,1H3,(H,29,30)/t15-,16?,17?/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 421.95 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138633858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).