N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide

C26H25F7N4OS — CID 89318323

IUPACN-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide
SMILESCSNc1cc(F)c(CNC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC(C(F)(F)F)CC4)c3c2)cc1C
InChIInChI=1S/C26H25F7N4OS/c1-14-9-16(19(27)11-21(14)36-39-2)13-34-24(38)15-3-4-20-18(10-15)22(12-23(35-20)26(31,32)33)37-7-5-17(6-8-37)25(28,29)30/h3-4,9-12,17,36H,5-8,13H2,1-2H3,(H,34,38)
InChIKeyKKXAYSIMJLHSNX-UHFFFAOYSA-N
MW574.57 g/mol
LogP7.10
Rot. Bonds6

About N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide

N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide (PubChem CID 89318323) has the molecular formula C26H25F7N4OS and a molecular weight of 574.57 g/mol. Its IUPAC name is N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide
PubChem CID89318323
Molecular FormulaC26H25F7N4OS
Molecular Weight574.57 g/mol
Exact Mass574.16
IUPAC NameN-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide
SMILESCSNc1cc(F)c(CNC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC(C(F)(F)F)CC4)c3c2)cc1C
InChIInChI=1S/C26H25F7N4OS/c1-14-9-16(19(27)11-21(14)36-39-2)13-34-24(38)15-3-4-20-18(10-15)22(12-23(35-20)26(31,32)33)37-7-5-17(6-8-37)25(28,29)30/h3-4,9-12,17,36H,5-8,13H2,1-2H3,(H,34,38)
InChIKeyKKXAYSIMJLHSNX-UHFFFAOYSA-N
XLogP7.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide?
The IUPAC name of N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide (CID 89318323) is N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide is CSNc1cc(F)c(CNC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC(C(F)(F)F)CC4)c3c2)cc1C.
What is the InChIKey of N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide?
The InChIKey is KKXAYSIMJLHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7N4OS/c1-14-9-16(19(27)11-21(14)36-39-2)13-34-24(38)15-3-4-20-18(10-15)22(12-23(35-20)26(31,32)33)37-7-5-17(6-8-37)25(28,29)30/h3-4,9-12,17,36H,5-8,13H2,1-2H3,(H,34,38).
What are the key properties of N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide?
N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-methyl-4-(methylsulfanylamino)phenyl]methyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide is sourced from PubChem (CID 89318323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).