[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C23H23F4N5OS — CID 71715611

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H23F4N5OS/c1-13-4-3-9-32(18(13)12-30-22-28-10-16(11-29-22)23(25,26)27)21(33)19-20(34-14(2)31-19)15-5-7-17(24)8-6-15/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,28,29,30)/t13-,18-/m1/s1
InChIKeyBPQDADCPUWZLIG-FZKQIMNGSA-N
MW493.53 g/mol
LogP5.42
Rot. Bonds5

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 71715611) has the molecular formula C23H23F4N5OS and a molecular weight of 493.53 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID71715611
Molecular FormulaC23H23F4N5OS
Molecular Weight493.53 g/mol
Exact Mass493.16
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H23F4N5OS/c1-13-4-3-9-32(18(13)12-30-22-28-10-16(11-29-22)23(25,26)27)21(33)19-20(34-14(2)31-19)15-5-7-17(24)8-6-15/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,28,29,30)/t13-,18-/m1/s1
InChIKeyBPQDADCPUWZLIG-FZKQIMNGSA-N
XLogP5.42
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 71715611) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is BPQDADCPUWZLIG-FZKQIMNGSA-N. The full InChI is InChI=1S/C23H23F4N5OS/c1-13-4-3-9-32(18(13)12-30-22-28-10-16(11-29-22)23(25,26)27)21(33)19-20(34-14(2)31-19)15-5-7-17(24)8-6-15/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H,28,29,30)/t13-,18-/m1/s1.
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 493.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).