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

C24H22F4N2O3S — CID 170677434

IUPACN-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCS(=O)(=O)c1nc(N(Cc2ccccc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O3S/c1-3-13-34(31,32)23-20(24(26,27)28)14-21(25)22(29-23)30(15-17-7-5-4-6-8-17)16-18-9-11-19(33-2)12-10-18/h3-12,14H,1,13,15-16H2,2H3
InChIKeyMDTNQINJEDKYCN-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.41
Rot. Bonds9

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

N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170677434) has the molecular formula C24H22F4N2O3S and a molecular weight of 494.51 g/mol. Its IUPAC name is N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170677434
Molecular FormulaC24H22F4N2O3S
Molecular Weight494.51 g/mol
Exact Mass494.13
IUPAC NameN-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCS(=O)(=O)c1nc(N(Cc2ccccc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O3S/c1-3-13-34(31,32)23-20(24(26,27)28)14-21(25)22(29-23)30(15-17-7-5-4-6-8-17)16-18-9-11-19(33-2)12-10-18/h3-12,14H,1,13,15-16H2,2H3
InChIKeyMDTNQINJEDKYCN-UHFFFAOYSA-N
XLogP5.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
CID 170595265
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
N,N-bis[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfinyl-5-(trifluoromethyl)pyridin-2-amine
CID 170423257
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
N-[[4-(4-methoxyphenyl)phenyl]methyl]-N-propyl-2-(trifluoromethyl)benzenesulfinamide
CID 143285654
N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
CID 101262200
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907
N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 139349366
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
CID 141169123
1-methoxy-4-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 71499549
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine (CID 170677434) is N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine is C=CCS(=O)(=O)c1nc(N(Cc2ccccc2)Cc2ccc(OC)cc2)c(F)cc1C(F)(F)F.
What is the InChIKey of N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MDTNQINJEDKYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O3S/c1-3-13-34(31,32)23-20(24(26,27)28)14-21(25)22(29-23)30(15-17-7-5-4-6-8-17)16-18-9-11-19(33-2)12-10-18/h3-12,14H,1,13,15-16H2,2H3.
What are the key properties of N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine?
N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 494.51 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-fluoro-N-[(4-methoxyphenyl)methyl]-6-prop-2-enylsulfonyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170677434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).