4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

C20H20F3N5OS — CID 58456126

IUPAC4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCNCC3)s2)c1
InChIInChI=1S/C20H20F3N5OS/c1-12-8-13(15-11-26-17(30-15)19(29)3-6-24-7-4-19)10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23/h2,5,8-11,24,29H,3-4,6-7H2,1H3,(H,25,27,28)
InChIKeyHCNALGYTYCWALZ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.24
Rot. Bonds4

About 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 58456126) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
PubChem CID58456126
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCNCC3)s2)c1
InChIInChI=1S/C20H20F3N5OS/c1-12-8-13(15-11-26-17(30-15)19(29)3-6-24-7-4-19)10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23/h2,5,8-11,24,29H,3-4,6-7H2,1H3,(H,25,27,28)
InChIKeyHCNALGYTYCWALZ-UHFFFAOYSA-N
XLogP4.24
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The IUPAC name of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 58456126) is 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The canonical SMILES for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCNCC3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
The InChIKey is HCNALGYTYCWALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-12-8-13(15-11-26-17(30-15)19(29)3-6-24-7-4-19)10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23/h2,5,8-11,24,29H,3-4,6-7H2,1H3,(H,25,27,28).
What are the key properties of 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol?
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 435.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 58456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).