4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline

C24H21ClF3N3 — CID 138664686

IUPAC4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@H](c1nc2c(F)cc(F)c(Cl)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H21ClF3N3/c1-12(24-30-22-19(28)11-18(27)21(25)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(26)10-17(16)20/h6-14H,2-5H2,1H3,(H,30,31)/t12-,13?,14?/m0/s1
InChIKeyWREUFPQHOZZTED-HSBZDZAISA-N
MW443.90 g/mol
LogP7.26
Rot. Bonds3

About 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline

4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138664686) has the molecular formula C24H21ClF3N3 and a molecular weight of 443.90 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138664686
Molecular FormulaC24H21ClF3N3
Molecular Weight443.90 g/mol
Exact Mass443.14
IUPAC Name4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@H](c1nc2c(F)cc(F)c(Cl)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H21ClF3N3/c1-12(24-30-22-19(28)11-18(27)21(25)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(26)10-17(16)20/h6-14H,2-5H2,1H3,(H,30,31)/t12-,13?,14?/m0/s1
InChIKeyWREUFPQHOZZTED-HSBZDZAISA-N
XLogP7.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline with MolForge

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Related Compounds

4-[4-[1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664308
4-[4-[1-(4-chloro-6,7-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664525
4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664417
6-fluoro-4-[4-[(1R)-2,2,2-trifluoro-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]quinoline
CID 138633839
4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664674
methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
CID 138664304
methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664546
4-[1-[(R)-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(5,6-difluoro-4-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline;4-[1-[(R)-cyclopropyl-(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
CID 157491230
tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664306
6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline
CID 166731305
6-fluoro-4-[4-[(R)-methoxy-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline
CID 138664069
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155318972

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (CID 138664686) is 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is C[C@H](c1nc2c(F)cc(F)c(Cl)c2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is WREUFPQHOZZTED-HSBZDZAISA-N. The full InChI is InChI=1S/C24H21ClF3N3/c1-12(24-30-22-19(28)11-18(27)21(25)23(22)31-24)13-2-4-14(5-3-13)16-8-9-29-20-7-6-15(26)10-17(16)20/h6-14H,2-5H2,1H3,(H,30,31)/t12-,13?,14?/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 443.90 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(7-chloro-4,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138664686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).