N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H30F3N5O4S — CID 90408968

About N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90408968) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90408968
• Molecular Formula: C27H30F3N5O4S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(O)(O)CC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C27H30F3N5O4S/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17,37-38H,7-14H2,1H3,(H,31,36)
• InChIKey: IPBXOVTWVJOQMR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90408968) is N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(O)(O)CC2)nc(N2CCOCC2)n1.

What is the InChIKey of N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IPBXOVTWVJOQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-18-5-6-21(31-25(36)19-3-2-4-20(15-19)27(28,29)30)16-22(18)23-17-24(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17,37-38H,7-14H2,1H3,(H,31,36).

What are the key properties of N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 577.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90408968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).