N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide

C24H27F4N5O6S — CID 155319224

About N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide

N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide (PubChem CID 155319224) has the molecular formula C24H27F4N5O6S and a molecular weight of 589.57 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
• PubChem CID: 155319224
• Molecular Formula: C24H27F4N5O6S
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
• SMILES: Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CN(C(=O)C(=O)N[C@@H](C)C(F)(F)F)CCC2CO3)ccc1F
• InChI: InChI=1S/C24H27F4N5O6S/c1-12-8-15(4-5-16(12)25)30-21(34)19-20-18(10-32(19)3)40(37,38)31-17-9-33(7-6-14(17)11-39-20)23(36)22(35)29-13(2)24(26,27)28/h4-5,8,10,13-14,17,31H,6-7,9,11H2,1-3H3,(H,29,35)(H,30,34)/t13-,14?,17?/m0/s1
• InChIKey: JHMMPUOAUWQBDM-CBCUQQMYSA-N
• XLogP: 1.68
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide (CID 155319224) is N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CN(C(=O)C(=O)N[C@@H](C)C(F)(F)F)CCC2CO3)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?

The InChIKey is JHMMPUOAUWQBDM-CBCUQQMYSA-N. The full InChI is InChI=1S/C24H27F4N5O6S/c1-12-8-15(4-5-16(12)25)30-21(34)19-20-18(10-32(19)3)40(37,38)31-17-9-33(7-6-14(17)11-39-20)23(36)22(35)29-13(2)24(26,27)28/h4-5,8,10,13-14,17,31H,6-7,9,11H2,1-3H3,(H,29,35)(H,30,34)/t13-,14?,17?/m0/s1.

What are the key properties of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?

N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155319224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).