2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide

C26H25F3N6O2S — CID 87903133

IUPAC2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide
SMILESCc1cc(COc2ccc(N(C(=O)C(F)(F)F)C3CCNCC3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C26H25F3N6O2S/c1-15-12-16(19-4-2-3-5-21(19)31-15)14-37-18-8-6-17(7-9-18)35(24(36)26(27,28)29)22-10-11-30-13-20(22)23-32-25(38)34-33-23/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H2,32,33,34,38)
InChIKeyPJPTYZSAKLIBDF-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.94
Rot. Bonds6

About 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide

2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide (PubChem CID 87903133) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide
PubChem CID87903133
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide
SMILESCc1cc(COc2ccc(N(C(=O)C(F)(F)F)C3CCNCC3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C26H25F3N6O2S/c1-15-12-16(19-4-2-3-5-21(19)31-15)14-37-18-8-6-17(7-9-18)35(24(36)26(27,28)29)22-10-11-30-13-20(22)23-32-25(38)34-33-23/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H2,32,33,34,38)
InChIKeyPJPTYZSAKLIBDF-UHFFFAOYSA-N
XLogP4.94
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide (CID 87903133) is 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide is Cc1cc(COc2ccc(N(C(=O)C(F)(F)F)C3CCNCC3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide?
The InChIKey is PJPTYZSAKLIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-15-12-16(19-4-2-3-5-21(19)31-15)14-37-18-8-6-17(7-9-18)35(24(36)26(27,28)29)22-10-11-30-13-20(22)23-32-25(38)34-33-23/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H2,32,33,34,38).
What are the key properties of 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide has a molecular weight of 542.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-N-[3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 87903133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).