1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol

C22H23F4N5O2S — CID 67249534

IUPAC1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C22H23F4N5O2S/c1-12-7-13(17-11-29-19(34-17)21(2,32)22(24,25)26)9-14(8-12)30-20-28-6-4-18(31-20)33-16-3-5-27-10-15(16)23/h4,6-9,11,15-16,27,32H,3,5,10H2,1-2H3,(H,28,30,31)
InChIKeyOFKXLSINNKEINR-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.50
Rot. Bonds6

About 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol

1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 67249534) has the molecular formula C22H23F4N5O2S and a molecular weight of 497.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID67249534
Molecular FormulaC22H23F4N5O2S
Molecular Weight497.52 g/mol
Exact Mass497.15
IUPAC Name1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C22H23F4N5O2S/c1-12-7-13(17-11-29-19(34-17)21(2,32)22(24,25)26)9-14(8-12)30-20-28-6-4-18(31-20)33-16-3-5-27-10-15(16)23/h4,6-9,11,15-16,27,32H,3,5,10H2,1-2H3,(H,28,30,31)
InChIKeyOFKXLSINNKEINR-UHFFFAOYSA-N
XLogP4.50
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol (CID 67249534) is 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol is Cc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is OFKXLSINNKEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O2S/c1-12-7-13(17-11-29-19(34-17)21(2,32)22(24,25)26)9-14(8-12)30-20-28-6-4-18(31-20)33-16-3-5-27-10-15(16)23/h4,6-9,11,15-16,27,32H,3,5,10H2,1-2H3,(H,28,30,31).
What are the key properties of 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol?
1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 497.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 67249534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).