1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C23H22F4N4O3S — CID 71539690

IUPAC1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C23H22F4N4O3S/c1-14-4-3-5-15(10-14)21-17(7-9-20(31-21)23(25,26)27)12-28-22(32)30-18-8-6-16(19(24)11-18)13-29-35(2,33)34/h3-11,29H,12-13H2,1-2H3,(H2,28,30,32)
InChIKeyRKDUDSFOPJMGMR-UHFFFAOYSA-N
MW510.51 g/mol
LogP4.59
Rot. Bonds7

About 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71539690) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71539690
Molecular FormulaC23H22F4N4O3S
Molecular Weight510.51 g/mol
Exact Mass510.13
IUPAC Name1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C23H22F4N4O3S/c1-14-4-3-5-15(10-14)21-17(7-9-20(31-21)23(25,26)27)12-28-22(32)30-18-8-6-16(19(24)11-18)13-29-35(2,33)34/h3-11,29H,12-13H2,1-2H3,(H2,28,30,32)
InChIKeyRKDUDSFOPJMGMR-UHFFFAOYSA-N
XLogP4.59
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71539690) is 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1.
What is the InChIKey of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is RKDUDSFOPJMGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/c1-14-4-3-5-15(10-14)21-17(7-9-20(31-21)23(25,26)27)12-28-22(32)30-18-8-6-16(19(24)11-18)13-29-35(2,33)34/h3-11,29H,12-13H2,1-2H3,(H2,28,30,32).
What are the key properties of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 510.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71539690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).