N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

C24H19ClF3N3OS — CID 118577011

IUPACN-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1cc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3
InChIKeyIFIJPYCPQQHJTC-UHFFFAOYSA-N
MW489.95 g/mol
LogP7.01
Rot. Bonds7

About N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (PubChem CID 118577011) has the molecular formula C24H19ClF3N3OS and a molecular weight of 489.95 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
PubChem CID118577011
Molecular FormulaC24H19ClF3N3OS
Molecular Weight489.95 g/mol
Exact Mass489.09
IUPAC NameN-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1cc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3
InChIKeyIFIJPYCPQQHJTC-UHFFFAOYSA-N
XLogP7.01
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
CID 118576930
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576935
3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
CID 118576958
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-methylimidazol-4-amine
CID 118576974
N-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576999
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-N-methylimidazol-4-amine
CID 118577093
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylimidazol-4-amine
CID 118586276
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine
CID 118586278
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine
CID 118586279
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine
CID 118586281
3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
CID 118586284
2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118586298

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (CID 118577011) is N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is COc1cc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The InChIKey is IFIJPYCPQQHJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3.
What are the key properties of N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine has a molecular weight of 489.95 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118577011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).