2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C29H24F7N3O3S — CID 87992932

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCSC(=O)C2=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F7N3O3S/c1-15-9-19(30)5-6-20(15)21-13-23(39-7-8-43-25(41)24(39)40)37-14-22(21)38(4)26(42)27(2,3)16-10-17(28(31,32)33)12-18(11-16)29(34,35)36/h5-6,9-14H,7-8H2,1-4H3
InChIKeyBTRCGBWJZLBKOI-UHFFFAOYSA-N
MW627.58 g/mol
LogP6.78
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87992932) has the molecular formula C29H24F7N3O3S and a molecular weight of 627.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87992932
Molecular FormulaC29H24F7N3O3S
Molecular Weight627.58 g/mol
Exact Mass627.14
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCSC(=O)C2=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F7N3O3S/c1-15-9-19(30)5-6-20(15)21-13-23(39-7-8-43-25(41)24(39)40)37-14-22(21)38(4)26(42)27(2,3)16-10-17(28(31,32)33)12-18(11-16)29(34,35)36/h5-6,9-14H,7-8H2,1-4H3
InChIKeyBTRCGBWJZLBKOI-UHFFFAOYSA-N
XLogP6.78
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 87992932) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCSC(=O)C2=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is BTRCGBWJZLBKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F7N3O3S/c1-15-9-19(30)5-6-20(15)21-13-23(39-7-8-43-25(41)24(39)40)37-14-22(21)38(4)26(42)27(2,3)16-10-17(28(31,32)33)12-18(11-16)29(34,35)36/h5-6,9-14H,7-8H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 627.58 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87992932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).