2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride

C28H32F4N2O — CID 158628335

IUPAC2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride
SMILESCCCc1cnc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)nc1.F
InChIInChI=1S/C28H31F3N2O.FH/c1-3-4-20-17-32-27(33-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(34-2)25(29)15-19;/h5-9,14-15,17-18,22,24H,3-4,10-13,16H2,1-2H3;1H
InChIKeyHYWLGKUKZPHSOI-UHFFFAOYSA-N
MW488.57 g/mol
LogP7.55
Rot. Bonds8

About 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride

2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride (PubChem CID 158628335) has the molecular formula C28H32F4N2O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride.

Molecular Properties

Compound Name2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride
PubChem CID158628335
Molecular FormulaC28H32F4N2O
Molecular Weight488.57 g/mol
Exact Mass488.25
IUPAC Name2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride
SMILESCCCc1cnc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)nc1.F
InChIInChI=1S/C28H31F3N2O.FH/c1-3-4-20-17-32-27(33-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(34-2)25(29)15-19;/h5-9,14-15,17-18,22,24H,3-4,10-13,16H2,1-2H3;1H
InChIKeyHYWLGKUKZPHSOI-UHFFFAOYSA-N
XLogP7.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride with MolForge

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Related Compounds

1-(difluoromethoxy)-4-[2,2-difluoro-2-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344097
2-(3-fluoro-4-methoxyphenyl)-5-propylpyridine
CID 21286189
1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344076
2-[4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-5-(4-propylphenyl)pyrimidine
CID 70226750
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene
CID 18344050
1-(4-cyclopropylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 79973379
5-methoxy-2-[4-(4-methylcyclohexyl)phenyl]pyrimidine
CID 54233658
2-fluoro-1-methoxy-4-[4-(4-methoxycyclohexyl)phenyl]benzene
CID 144809360
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-[4-fluoro-3-[2-fluoro-5-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-5-(4-propylcyclohexyl)pyrimidine
CID 163887093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride?
The IUPAC name of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride (CID 158628335) is 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride.
What is the SMILES notation for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride?
The canonical SMILES for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride is CCCc1cnc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(OC)c(F)c4)CC3)cc2)nc1.F.
What is the InChIKey of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride?
The InChIKey is HYWLGKUKZPHSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O.FH/c1-3-4-20-17-32-27(33-18-20)23-8-6-21(7-9-23)22-10-12-24(13-11-22)28(30,31)16-19-5-14-26(34-2)25(29)15-19;/h5-9,14-15,17-18,22,24H,3-4,10-13,16H2,1-2H3;1H.
What are the key properties of 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride?
2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride has a molecular weight of 488.57 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride is sourced from PubChem (CID 158628335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).