2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile

C46H48Cl2F2N4O4 — CID 160821963

IUPAC2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile
SMILESCC(C)c1cc(F)c(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1.CC(C)c1ncc(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/2C23H24ClFN2O2/c1-14(2)23-21(25)10-17(13-27-23)22(28)9-15-3-6-18(7-4-15)29-19-8-5-16(12-26)20(24)11-19;1-14(2)22-11-21(25)19(13-27-22)23(28)9-15-3-6-17(7-4-15)29-18-8-5-16(12-26)20(24)10-18/h5,8,10-11,13-15,18H,3-4,6-7,9H2,1-2H3;5,8,10-11,13-15,17H,3-4,6-7,9H2,1-2H3
InChIKeySFQWXUQPDLWIKM-UHFFFAOYSA-N
MW829.82 g/mol
LogP12.16
Rot. Bonds12

About 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile

2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile (PubChem CID 160821963) has the molecular formula C46H48Cl2F2N4O4 and a molecular weight of 829.82 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile
PubChem CID160821963
Molecular FormulaC46H48Cl2F2N4O4
Molecular Weight829.82 g/mol
Exact Mass828.30
IUPAC Name2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile
SMILESCC(C)c1cc(F)c(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1.CC(C)c1ncc(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/2C23H24ClFN2O2/c1-14(2)23-21(25)10-17(13-27-23)22(28)9-15-3-6-18(7-4-15)29-19-8-5-16(12-26)20(24)11-19;1-14(2)22-11-21(25)19(13-27-22)23(28)9-15-3-6-17(7-4-15)29-18-8-5-16(12-26)20(24)10-18/h5,8,10-11,13-15,18H,3-4,6-7,9H2,1-2H3;5,8,10-11,13-15,17H,3-4,6-7,9H2,1-2H3
InChIKeySFQWXUQPDLWIKM-UHFFFAOYSA-N
XLogP12.16
TPSA125.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile with MolForge

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Related Compounds

4-[4-[2-[6-[4-[(4-Fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
CID 58073416
4-[4-[2-[5-[4-[(4-Fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
CID 58073438
4-[4-[2-[5-[4-(4-Fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
CID 58073474
4-[4-[2-[5-[4-(4-Fluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
CID 58073476
Methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-2-[3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]benzoate
CID 91378068
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-fluoro-6-propan-2-ylpyridine-3-carboxamide
CID 134413811
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-fluoro-6-propan-2-ylpyridine-3-carboxamide
CID 134414269
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-4-fluoropyridine-3-carboxamide
CID 146640288
2-[5-(2-Chloro-5-cyclopropyloxyphenyl)-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
CID 152923116
2-Chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione
CID 158907986
1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;tris(2-fluoro-1,4-dimethylbenzene);1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;3-fluoro-5-methylbenzonitrile;4-methylbenzoic acid;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]ethanone;5-methyl-2-propan-2-yloxybenzonitrile;1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]ethanone;5-methyl-2-(trifluoromethyl)pyridine;1,3-xylene;tris(1,4-xylene)
CID 167652707
(E)-1-(2,6-dichloro-3-fluorophenyl)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-en-1-one
CID 53243463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile (CID 160821963) is 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile is CC(C)c1cc(F)c(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cn1.CC(C)c1ncc(C(=O)CC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The InChIKey is SFQWXUQPDLWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24ClFN2O2/c1-14(2)23-21(25)10-17(13-27-23)22(28)9-15-3-6-18(7-4-15)29-19-8-5-16(12-26)20(24)11-19;1-14(2)22-11-21(25)19(13-27-22)23(28)9-15-3-6-17(7-4-15)29-18-8-5-16(12-26)20(24)10-18/h5,8,10-11,13-15,18H,3-4,6-7,9H2,1-2H3;5,8,10-11,13-15,17H,3-4,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile?
2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile has a molecular weight of 829.82 g/mol, XLogP of 12.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[2-(4-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-2-oxoethyl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 160821963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).