methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate

C25H23ClF3N3O5 — CID 69342795

About methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate

methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate (PubChem CID 69342795) has the molecular formula C25H23ClF3N3O5 and a molecular weight of 537.92 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
• PubChem CID: 69342795
• Molecular Formula: C25H23ClF3N3O5
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.13
• IUPAC Name: methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C25H23ClF3N3O5/c1-13-6-5-7-16(26)18(13)21(33)30-17(23(35)37-4)12-14-8-10-15(11-9-14)19-20(25(27,28)29)31(2)24(36)32(3)22(19)34/h5-11,17H,12H2,1-4H3,(H,30,33)/t17-/m0/s1
• InChIKey: NZECVCCHDPHMMP-KRWDZBQOSA-N
• XLogP: 3.25
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate (CID 69342795) is methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate?

The InChIKey is NZECVCCHDPHMMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClF3N3O5/c1-13-6-5-7-16(26)18(13)21(33)30-17(23(35)37-4)12-14-8-10-15(11-9-14)19-20(25(27,28)29)31(2)24(36)32(3)22(19)34/h5-11,17H,12H2,1-4H3,(H,30,33)/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate?

methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate has a molecular weight of 537.92 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate is sourced from PubChem (CID 69342795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).