N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C29H28F3N5O4S — CID 67430660

About N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 67430660) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 67430660
• Molecular Formula: C29H28F3N5O4S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.18
• IUPAC Name: N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)NCc4ccc(O)c(O)c4)CC3)s2)c1
• InChI: InChI=1S/C29H28F3N5O4S/c1-16-10-19(13-20(11-16)36-27-33-9-6-24(37-27)29(30,31)32)23-15-35-26(42-23)28(41)7-4-18(5-8-28)25(40)34-14-17-2-3-21(38)22(39)12-17/h2-3,6,9-13,15,18,38-39,41H,4-5,7-8,14H2,1H3,(H,34,40)(H,33,36,37)
• InChIKey: HCWFFDRSKVCKSL-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 140.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 67430660) is N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)NCc4ccc(O)c(O)c4)CC3)s2)c1.

What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?

The InChIKey is HCWFFDRSKVCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4S/c1-16-10-19(13-20(11-16)36-27-33-9-6-24(37-27)29(30,31)32)23-15-35-26(42-23)28(41)7-4-18(5-8-28)25(40)34-14-17-2-3-21(38)22(39)12-17/h2-3,6,9-13,15,18,38-39,41H,4-5,7-8,14H2,1H3,(H,34,40)(H,33,36,37).

What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?

N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 5.78, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67430660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).