4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine

C22H23F4N5OS — CID 154462206

IUPAC4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)C(F)(F)F)s2)c1
InChIInChI=1S/C22H23F4N5OS/c1-12-7-14(18-11-29-20(33-18)13(2)22(24,25)26)9-15(8-12)30-21-28-6-4-19(31-21)32-17-3-5-27-10-16(17)23/h4,6-9,11,13,16-17,27H,3,5,10H2,1-2H3,(H,28,30,31)
InChIKeyLBUWUKSGHMPAIR-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.40
Rot. Bonds6

About 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine

4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine (PubChem CID 154462206) has the molecular formula C22H23F4N5OS and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine
PubChem CID154462206
Molecular FormulaC22H23F4N5OS
Molecular Weight481.52 g/mol
Exact Mass481.16
IUPAC Name4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)C(F)(F)F)s2)c1
InChIInChI=1S/C22H23F4N5OS/c1-12-7-14(18-11-29-20(33-18)13(2)22(24,25)26)9-15(8-12)30-21-28-6-4-19(31-21)32-17-3-5-27-10-16(17)23/h4,6-9,11,13,16-17,27H,3,5,10H2,1-2H3,(H,28,30,31)
InChIKeyLBUWUKSGHMPAIR-UHFFFAOYSA-N
XLogP5.40
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine (CID 154462206) is 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(OC3CCNCC3F)n2)cc(-c2cnc(C(C)C(F)(F)F)s2)c1.
What is the InChIKey of 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine?
The InChIKey is LBUWUKSGHMPAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5OS/c1-12-7-14(18-11-29-20(33-18)13(2)22(24,25)26)9-15(8-12)30-21-28-6-4-19(31-21)32-17-3-5-27-10-16(17)23/h4,6-9,11,13,16-17,27H,3,5,10H2,1-2H3,(H,28,30,31).
What are the key properties of 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine has a molecular weight of 481.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropiperidin-4-yl)oxy-N-[3-methyl-5-[2-(1,1,1-trifluoropropan-2-yl)-1,3-thiazol-5-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 154462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).