2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C25H26F3N5O3S — CID 91668625

IUPAC2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)s1
InChIInChI=1S/C25H26F3N5O3S/c1-14(29-23(35)22-15(2)30-24(37-22)31-16(3)34)17-7-9-18(10-8-17)36-19-11-12-33(13-19)21-6-4-5-20(32-21)25(26,27)28/h4-10,14,19H,11-13H2,1-3H3,(H,29,35)(H,30,31,34)/t14-,19+/m0/s1
InChIKeyHCGKOUMGCUTURX-IFXJQAMLSA-N
MW533.58 g/mol
LogP4.97
Rot. Bonds7

About 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668625) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668625
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)s1
InChIInChI=1S/C25H26F3N5O3S/c1-14(29-23(35)22-15(2)30-24(37-22)31-16(3)34)17-7-9-18(10-8-17)36-19-11-12-33(13-19)21-6-4-5-20(32-21)25(26,27)28/h4-10,14,19H,11-13H2,1-3H3,(H,29,35)(H,30,31,34)/t14-,19+/m0/s1
InChIKeyHCGKOUMGCUTURX-IFXJQAMLSA-N
XLogP4.97
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668625) is 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4cccc(C(F)(F)F)n4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HCGKOUMGCUTURX-IFXJQAMLSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-14(29-23(35)22-15(2)30-24(37-22)31-16(3)34)17-7-9-18(10-8-17)36-19-11-12-33(13-19)21-6-4-5-20(32-21)25(26,27)28/h4-10,14,19H,11-13H2,1-3H3,(H,29,35)(H,30,31,34)/t14-,19+/m0/s1.
What are the key properties of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).