5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde

C24H22F6N4OS — CID 54323231

IUPAC5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde
SMILESFC(F)(F)c1cc(CO[C@@H]2CCCN(Cc3nc(C=S)n[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N4OS/c25-23(26,27)17-9-15(10-18(11-17)24(28,29)30)13-35-19-7-4-8-34(12-20-31-21(14-36)33-32-20)22(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,22H,4,7-8,12-13H2,(H,31,32,33)/t19-,22?/m1/s1
InChIKeySTCJKBJKGDAYFL-LCQOSCCDSA-N
MW528.52 g/mol
LogP6.11
Rot. Bonds7

About 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde

5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde (PubChem CID 54323231) has the molecular formula C24H22F6N4OS and a molecular weight of 528.52 g/mol. Its IUPAC name is 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde.

Molecular Properties

Compound Name5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde
PubChem CID54323231
Molecular FormulaC24H22F6N4OS
Molecular Weight528.52 g/mol
Exact Mass528.14
IUPAC Name5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde
SMILESFC(F)(F)c1cc(CO[C@@H]2CCCN(Cc3nc(C=S)n[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N4OS/c25-23(26,27)17-9-15(10-18(11-17)24(28,29)30)13-35-19-7-4-8-34(12-20-31-21(14-36)33-32-20)22(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,22H,4,7-8,12-13H2,(H,31,32,33)/t19-,22?/m1/s1
InChIKeySTCJKBJKGDAYFL-LCQOSCCDSA-N
XLogP6.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde?
The IUPAC name of 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde (CID 54323231) is 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde.
What is the SMILES notation for 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde?
The canonical SMILES for 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde is FC(F)(F)c1cc(CO[C@@H]2CCCN(Cc3nc(C=S)n[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde?
The InChIKey is STCJKBJKGDAYFL-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H22F6N4OS/c25-23(26,27)17-9-15(10-18(11-17)24(28,29)30)13-35-19-7-4-8-34(12-20-31-21(14-36)33-32-20)22(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,22H,4,7-8,12-13H2,(H,31,32,33)/t19-,22?/m1/s1.
What are the key properties of 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde?
5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde has a molecular weight of 528.52 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-carbothialdehyde is sourced from PubChem (CID 54323231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).