N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide

C25H25F6N3O3S — CID 139313850

IUPACN-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ncc(C3CC3)s2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H25F6N3O3S/c1-14(35)32-12-19-18(22-33-13-20(38-22)15-3-4-15)11-23(25(29,30)31,34-21(19)36)16-5-7-17(8-6-16)37-10-2-9-24(26,27)28/h5-8,13,15H,2-4,9-12H2,1H3,(H,32,35)(H,34,36)/t23-/m0/s1
InChIKeyWENAQBKBJNYTHJ-QHCPKHFHSA-N
MW561.55 g/mol
LogP5.61
Rot. Bonds9

About N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide

N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (PubChem CID 139313850) has the molecular formula C25H25F6N3O3S and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
PubChem CID139313850
Molecular FormulaC25H25F6N3O3S
Molecular Weight561.55 g/mol
Exact Mass561.15
IUPAC NameN-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1=C(c2ncc(C3CC3)s2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C25H25F6N3O3S/c1-14(35)32-12-19-18(22-33-13-20(38-22)15-3-4-15)11-23(25(29,30)31,34-21(19)36)16-5-7-17(8-6-16)37-10-2-9-24(26,27)28/h5-8,13,15H,2-4,9-12H2,1H3,(H,32,35)(H,34,36)/t23-/m0/s1
InChIKeyWENAQBKBJNYTHJ-QHCPKHFHSA-N
XLogP5.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide (CID 139313850) is N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is CC(=O)NCC1=C(c2ncc(C3CC3)s2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O.
What is the InChIKey of N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
The InChIKey is WENAQBKBJNYTHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F6N3O3S/c1-14(35)32-12-19-18(22-33-13-20(38-22)15-3-4-15)11-23(25(29,30)31,34-21(19)36)16-5-7-17(8-6-16)37-10-2-9-24(26,27)28/h5-8,13,15H,2-4,9-12H2,1H3,(H,32,35)(H,34,36)/t23-/m0/s1.
What are the key properties of N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide?
N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide has a molecular weight of 561.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 139313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).