3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine

C25H24F4N2O2S — CID 170595265

IUPAC3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCS(=O)c1nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F
InChIInChI=1S/C25H24F4N2O2S/c1-4-13-34(32)24-21(25(27,28)29)14-22(26)23(30-24)31(15-18-7-5-17(2)6-8-18)16-19-9-11-20(33-3)12-10-19/h4-12,14H,1,13,15-16H2,2-3H3
InChIKeyTXGXRBPKQOHJRE-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.06
Rot. Bonds9

About 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine

3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170595265) has the molecular formula C25H24F4N2O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170595265
Molecular FormulaC25H24F4N2O2S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCS(=O)c1nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F
InChIInChI=1S/C25H24F4N2O2S/c1-4-13-34(32)24-21(25(27,28)29)14-22(26)23(30-24)31(15-18-7-5-17(2)6-8-18)16-19-9-11-20(33-3)12-10-19/h4-12,14H,1,13,15-16H2,2-3H3
InChIKeyTXGXRBPKQOHJRE-UHFFFAOYSA-N
XLogP6.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
CID 170423257
N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine
CID 170677434
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]-2-methylpent-4-enoate
CID 157182119
CID 170595354
CID 170595354
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
CID 170594396
CID 170594396
N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 139349366

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine (CID 170595265) is 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine is C=CCS(=O)c1nc(N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is TXGXRBPKQOHJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O2S/c1-4-13-34(32)24-21(25(27,28)29)14-22(26)23(30-24)31(15-18-7-5-17(2)6-8-18)16-19-9-11-20(33-3)12-10-19/h4-12,14H,1,13,15-16H2,2-3H3.
What are the key properties of 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine?
3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 492.54 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170595265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).