4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

C27H31F6N5O3 — CID 126545227

IUPAC4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESC=C(/C=C\C=C/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@](/C(C)=N/O)(n2cn[nH]c2=O)CN1
InChIInChI=1S/C27H31F6N5O3/c1-5-6-7-8-17(2)24(9-10-25(14-34-24,19(4)37-40)38-16-35-36-23(38)39)15-41-18(3)20-11-21(26(28,29)30)13-22(12-20)27(31,32)33/h5-8,11-13,16,18,34,40H,2,9-10,14-15H2,1,3-4H3,(H,36,39)/b6-5-,8-7-,37-19+/t18-,24-,25+/m1/s1
InChIKeyQEHACTBOXQGUIY-BCERARLUSA-N
MW587.57 g/mol
LogP5.74
Rot. Bonds9

About 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 126545227) has the molecular formula C27H31F6N5O3 and a molecular weight of 587.57 g/mol. Its IUPAC name is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID126545227
Molecular FormulaC27H31F6N5O3
Molecular Weight587.57 g/mol
Exact Mass587.23
IUPAC Name4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESC=C(/C=C\C=C/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@](/C(C)=N/O)(n2cn[nH]c2=O)CN1
InChIInChI=1S/C27H31F6N5O3/c1-5-6-7-8-17(2)24(9-10-25(14-34-24,19(4)37-40)38-16-35-36-23(38)39)15-41-18(3)20-11-21(26(28,29)30)13-22(12-20)27(31,32)33/h5-8,11-13,16,18,34,40H,2,9-10,14-15H2,1,3-4H3,(H,36,39)/b6-5-,8-7-,37-19+/t18-,24-,25+/m1/s1
InChIKeyQEHACTBOXQGUIY-BCERARLUSA-N
XLogP5.74
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 126545227) is 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is C=C(/C=C\C=C/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@](/C(C)=N/O)(n2cn[nH]c2=O)CN1.
What is the InChIKey of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is QEHACTBOXQGUIY-BCERARLUSA-N. The full InChI is InChI=1S/C27H31F6N5O3/c1-5-6-7-8-17(2)24(9-10-25(14-34-24,19(4)37-40)38-16-35-36-23(38)39)15-41-18(3)20-11-21(26(28,29)30)13-22(12-20)27(31,32)33/h5-8,11-13,16,18,34,40H,2,9-10,14-15H2,1,3-4H3,(H,36,39)/b6-5-,8-7-,37-19+/t18-,24-,25+/m1/s1.
What are the key properties of 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 587.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126545227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).