1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

C30H31F3N4O3S — CID 67430445

IUPAC1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OC3CCC(OCc4ccccc4)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C30H31F3N4O3S/c1-19-14-21(25-17-35-27(41-25)29(2,38)30(31,32)33)16-22(15-19)36-28-34-13-12-26(37-28)40-24-10-8-23(9-11-24)39-18-20-6-4-3-5-7-20/h3-7,12-17,23-24,38H,8-11,18H2,1-2H3,(H,34,36,37)
InChIKeyYJOZJJBZFWPFIC-UHFFFAOYSA-N
MW584.66 g/mol
LogP7.33
Rot. Bonds9

About 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol

1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 67430445) has the molecular formula C30H31F3N4O3S and a molecular weight of 584.66 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID67430445
Molecular FormulaC30H31F3N4O3S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OC3CCC(OCc4ccccc4)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C30H31F3N4O3S/c1-19-14-21(25-17-35-27(41-25)29(2,38)30(31,32)33)16-22(15-19)36-28-34-13-12-26(37-28)40-24-10-8-23(9-11-24)39-18-20-6-4-3-5-7-20/h3-7,12-17,23-24,38H,8-11,18H2,1-2H3,(H,34,36,37)
InChIKeyYJOZJJBZFWPFIC-UHFFFAOYSA-N
XLogP7.33
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol (CID 67430445) is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is Cc1cc(Nc2nccc(OC3CCC(OCc4ccccc4)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is YJOZJJBZFWPFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S/c1-19-14-21(25-17-35-27(41-25)29(2,38)30(31,32)33)16-22(15-19)36-28-34-13-12-26(37-28)40-24-10-8-23(9-11-24)39-18-20-6-4-3-5-7-20/h3-7,12-17,23-24,38H,8-11,18H2,1-2H3,(H,34,36,37).
What are the key properties of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol?
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 584.66 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(4-phenylmethoxycyclohexyl)oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 67430445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).