(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

C36H48F6N4O3 — CID 143245559

IUPAC(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=C/C=C\C=C/CC[C@@H]1CC[C@H](COCc2ccccc2)CN1CC1=NCNN1.CO.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H34N4O.C11H10F6O.CH4O/c1-2-3-4-5-6-10-13-23-15-14-22(16-28(23)17-24-25-20-26-27-24)19-29-18-21-11-8-7-9-12-21;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h2-9,11-12,22-23,26H,1,10,13-20H2,(H,25,27);3-6H,1-2H3;2H,1H3/b4-3-,6-5-;;/t22-,23+;6-;/m01./s1
InChIKeyMXWPXZSNJZUBCZ-FPDCGWAISA-N
MW698.79 g/mol
LogP7.87
Rot. Bonds13

About (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245559) has the molecular formula C36H48F6N4O3 and a molecular weight of 698.79 g/mol. Its IUPAC name is (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID143245559
Molecular FormulaC36H48F6N4O3
Molecular Weight698.79 g/mol
Exact Mass698.36
IUPAC Name(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC=C/C=C\C=C/CC[C@@H]1CC[C@H](COCc2ccccc2)CN1CC1=NCNN1.CO.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H34N4O.C11H10F6O.CH4O/c1-2-3-4-5-6-10-13-23-15-14-22(16-28(23)17-24-25-20-26-27-24)19-29-18-21-11-8-7-9-12-21;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h2-9,11-12,22-23,26H,1,10,13-20H2,(H,25,27);3-6H,1-2H3;2H,1H3/b4-3-,6-5-;;/t22-,23+;6-;/m01./s1
InChIKeyMXWPXZSNJZUBCZ-FPDCGWAISA-N
XLogP7.87
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 143245559) is (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is C=C/C=C\C=C/CC[C@@H]1CC[C@H](COCc2ccccc2)CN1CC1=NCNN1.CO.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is MXWPXZSNJZUBCZ-FPDCGWAISA-N. The full InChI is InChI=1S/C24H34N4O.C11H10F6O.CH4O/c1-2-3-4-5-6-10-13-23-15-14-22(16-28(23)17-24-25-20-26-27-24)19-29-18-21-11-8-7-9-12-21;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h2-9,11-12,22-23,26H,1,10,13-20H2,(H,25,27);3-6H,1-2H3;2H,1H3/b4-3-,6-5-;;/t22-,23+;6-;/m01./s1.
What are the key properties of (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 698.79 g/mol, XLogP of 7.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).