methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate

C25H27F4N5O5S — CID 58506287

About methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate

methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate (PubChem CID 58506287) has the molecular formula C25H27F4N5O5S and a molecular weight of 585.58 g/mol. Its IUPAC name is methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate
• PubChem CID: 58506287
• Molecular Formula: C25H27F4N5O5S
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.17
• IUPAC Name: methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate
• SMILES: COC(=O)Nc1cc(OC)c(Nc2ncc(C(F)(F)F)c(CCc3ccc(F)cc3N(C)S(C)(=O)=O)n2)cc1C
• InChI: InChI=1S/C25H27F4N5O5S/c1-14-10-20(22(38-3)12-19(14)33-24(35)39-4)32-23-30-13-17(25(27,28)29)18(31-23)9-7-15-6-8-16(26)11-21(15)34(2)40(5,36)37/h6,8,10-13H,7,9H2,1-5H3,(H,33,35)(H,30,31,32)
• InChIKey: FHEICOZHXTZGIZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate?

The IUPAC name of methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate (CID 58506287) is methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate?

The canonical SMILES for methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate is COC(=O)Nc1cc(OC)c(Nc2ncc(C(F)(F)F)c(CCc3ccc(F)cc3N(C)S(C)(=O)=O)n2)cc1C.

What is the InChIKey of methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate?

The InChIKey is FHEICOZHXTZGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O5S/c1-14-10-20(22(38-3)12-19(14)33-24(35)39-4)32-23-30-13-17(25(27,28)29)18(31-23)9-7-15-6-8-16(26)11-21(15)34(2)40(5,36)37/h6,8,10-13H,7,9H2,1-5H3,(H,33,35)(H,30,31,32).

What are the key properties of methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate?

methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate has a molecular weight of 585.58 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[4-[2-[4-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]carbamate is sourced from PubChem (CID 58506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).