1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide

C29H31F6N3O5S — CID 139313435

IUPAC1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide
SMILESCC(C)c1ccc(C2=C(CNC(=O)C3CS(=O)(=O)C3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C29H31F6N3O5S/c1-17(2)18-4-9-24(36-13-18)22-12-27(29(33,34)35,20-5-7-21(8-6-20)43-11-3-10-28(30,31)32)38-26(40)23(22)14-37-25(39)19-15-44(41,42)16-19/h4-9,13,17,19H,3,10-12,14-16H2,1-2H3,(H,37,39)(H,38,40)/t27-/m0/s1
InChIKeySDPHMXYYJYUADV-MHZLTWQESA-N
MW647.64 g/mol
LogP4.82
Rot. Bonds10

About 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide

1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide (PubChem CID 139313435) has the molecular formula C29H31F6N3O5S and a molecular weight of 647.64 g/mol. Its IUPAC name is 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide
PubChem CID139313435
Molecular FormulaC29H31F6N3O5S
Molecular Weight647.64 g/mol
Exact Mass647.19
IUPAC Name1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide
SMILESCC(C)c1ccc(C2=C(CNC(=O)C3CS(=O)(=O)C3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C29H31F6N3O5S/c1-17(2)18-4-9-24(36-13-18)22-12-27(29(33,34)35,20-5-7-21(8-6-20)43-11-3-10-28(30,31)32)38-26(40)23(22)14-37-25(39)19-15-44(41,42)16-19/h4-9,13,17,19H,3,10-12,14-16H2,1-2H3,(H,37,39)(H,38,40)/t27-/m0/s1
InChIKeySDPHMXYYJYUADV-MHZLTWQESA-N
XLogP4.82
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide (CID 139313435) is 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide is CC(C)c1ccc(C2=C(CNC(=O)C3CS(=O)(=O)C3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide?
The InChIKey is SDPHMXYYJYUADV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31F6N3O5S/c1-17(2)18-4-9-24(36-13-18)22-12-27(29(33,34)35,20-5-7-21(8-6-20)43-11-3-10-28(30,31)32)38-26(40)23(22)14-37-25(39)19-15-44(41,42)16-19/h4-9,13,17,19H,3,10-12,14-16H2,1-2H3,(H,37,39)(H,38,40)/t27-/m0/s1.
What are the key properties of 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide?
1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide has a molecular weight of 647.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[(2S)-6-oxo-4-(5-propan-2-yl-2-pyridinyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]thietane-3-carboxamide is sourced from PubChem (CID 139313435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).