[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C24H24F4N4OS — CID 70681620

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H24F4N4OS/c1-14-4-3-5-19(13-30-20-11-8-17(12-29-20)24(26,27)28)32(14)23(33)21-22(34-15(2)31-21)16-6-9-18(25)10-7-16/h6-12,14,19H,3-5,13H2,1-2H3,(H,29,30)/t14-,19-/m0/s1
InChIKeySBWIUDUFVJTASW-LIRRHRJNSA-N
MW492.54 g/mol
LogP6.17
Rot. Bonds5

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 70681620) has the molecular formula C24H24F4N4OS and a molecular weight of 492.54 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID70681620
Molecular FormulaC24H24F4N4OS
Molecular Weight492.54 g/mol
Exact Mass492.16
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H24F4N4OS/c1-14-4-3-5-19(13-30-20-11-8-17(12-29-20)24(26,27)28)32(14)23(33)21-22(34-15(2)31-21)16-6-9-18(25)10-7-16/h6-12,14,19H,3-5,13H2,1-2H3,(H,29,30)/t14-,19-/m0/s1
InChIKeySBWIUDUFVJTASW-LIRRHRJNSA-N
XLogP6.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 70681620) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is SBWIUDUFVJTASW-LIRRHRJNSA-N. The full InChI is InChI=1S/C24H24F4N4OS/c1-14-4-3-5-19(13-30-20-11-8-17(12-29-20)24(26,27)28)32(14)23(33)21-22(34-15(2)31-21)16-6-9-18(25)10-7-16/h6-12,14,19H,3-5,13H2,1-2H3,(H,29,30)/t14-,19-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 492.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70681620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).