N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C28H28ClF3N8OS — CID 91275749

About N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 91275749) has the molecular formula C28H28ClF3N8OS and a molecular weight of 617.10 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 91275749
• Molecular Formula: C28H28ClF3N8OS
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C3CC3)nc(N3CCN(C4=CCCC(C(F)(F)F)=C4)CC3)n2)s1
• InChI: InChI=1S/C28H28ClF3N8OS/c1-16-4-2-7-20(29)22(16)34-24(41)21-15-33-27(42-21)38-25-35-23(17-8-9-17)36-26(37-25)40-12-10-39(11-13-40)19-6-3-5-18(14-19)28(30,31)32/h2,4,6-7,14-15,17H,3,5,8-13H2,1H3,(H,34,41)(H,33,35,36,37,38)
• InChIKey: IYHLGUHTBPPVCD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 91275749) is N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(C3CC3)nc(N3CCN(C4=CCCC(C(F)(F)F)=C4)CC3)n2)s1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is IYHLGUHTBPPVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8OS/c1-16-4-2-7-20(29)22(16)34-24(41)21-15-33-27(42-21)38-25-35-23(17-8-9-17)36-26(37-25)40-12-10-39(11-13-40)19-6-3-5-18(14-19)28(30,31)32/h2,4,6-7,14-15,17H,3,5,8-13H2,1H3,(H,34,41)(H,33,35,36,37,38).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 617.10 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-[4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91275749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).