[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol

C26H30F6N4O2 — CID 135276932

IUPAC[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
SMILESC=C(/C=C\C=C/C)[C@]1(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@](CO)(n2cnnc2)CN1
InChIInChI=1S/C26H30F6N4O2/c1-4-5-6-7-18(2)24(9-8-23(14-37,13-33-24)36-16-34-35-17-36)15-38-19(3)20-10-21(25(27,28)29)12-22(11-20)26(30,31)32/h4-7,10-12,16-17,19,33,37H,2,8-9,13-15H2,1,3H3/b5-4-,7-6-/t19?,23-,24-/m1/s1
InChIKeyYXTFEAPSLYBSQP-AAEVMWBUSA-N
MW544.54 g/mol
LogP5.59
Rot. Bonds9

About [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol

[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (PubChem CID 135276932) has the molecular formula C26H30F6N4O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
PubChem CID135276932
Molecular FormulaC26H30F6N4O2
Molecular Weight544.54 g/mol
Exact Mass544.23
IUPAC Name[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
SMILESC=C(/C=C\C=C/C)[C@]1(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@](CO)(n2cnnc2)CN1
InChIInChI=1S/C26H30F6N4O2/c1-4-5-6-7-18(2)24(9-8-23(14-37,13-33-24)36-16-34-35-17-36)15-38-19(3)20-10-21(25(27,28)29)12-22(11-20)26(30,31)32/h4-7,10-12,16-17,19,33,37H,2,8-9,13-15H2,1,3H3/b5-4-,7-6-/t19?,23-,24-/m1/s1
InChIKeyYXTFEAPSLYBSQP-AAEVMWBUSA-N
XLogP5.59
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (CID 135276932) is [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is C=C(/C=C\C=C/C)[C@]1(COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@](CO)(n2cnnc2)CN1.
What is the InChIKey of [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
The InChIKey is YXTFEAPSLYBSQP-AAEVMWBUSA-N. The full InChI is InChI=1S/C26H30F6N4O2/c1-4-5-6-7-18(2)24(9-8-23(14-37,13-33-24)36-16-34-35-17-36)15-38-19(3)20-10-21(25(27,28)29)12-22(11-20)26(30,31)32/h4-7,10-12,16-17,19,33,37H,2,8-9,13-15H2,1,3H3/b5-4-,7-6-/t19?,23-,24-/m1/s1.
What are the key properties of [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?
[(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol has a molecular weight of 544.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 135276932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).