(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol

C24H26F3N3O2 — CID 88891985

IUPAC(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol
SMILESC=C(/C=C\C=C(/C)C(F)(F)F)c1ncccc1[C@@H](O)[C@H](c1ccccn1)N1CCOCC1
InChIInChI=1S/C24H26F3N3O2/c1-17(7-5-8-18(2)24(25,26)27)21-19(9-6-12-29-21)23(31)22(20-10-3-4-11-28-20)30-13-15-32-16-14-30/h3-12,22-23,31H,1,13-16H2,2H3/b7-5-,18-8+/t22-,23+/m0/s1
InChIKeyWEJQTNPTEKDAQA-APPJUNANSA-N
MW445.49 g/mol
LogP4.66
Rot. Bonds7

About (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol

(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol (PubChem CID 88891985) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol
PubChem CID88891985
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol
SMILESC=C(/C=C\C=C(/C)C(F)(F)F)c1ncccc1[C@@H](O)[C@H](c1ccccn1)N1CCOCC1
InChIInChI=1S/C24H26F3N3O2/c1-17(7-5-8-18(2)24(25,26)27)21-19(9-6-12-29-21)23(31)22(20-10-3-4-11-28-20)30-13-15-32-16-14-30/h3-12,22-23,31H,1,13-16H2,2H3/b7-5-,18-8+/t22-,23+/m0/s1
InChIKeyWEJQTNPTEKDAQA-APPJUNANSA-N
XLogP4.66
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol?
The IUPAC name of (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol (CID 88891985) is (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol?
The canonical SMILES for (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol is C=C(/C=C\C=C(/C)C(F)(F)F)c1ncccc1[C@@H](O)[C@H](c1ccccn1)N1CCOCC1.
What is the InChIKey of (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol?
The InChIKey is WEJQTNPTEKDAQA-APPJUNANSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-17(7-5-8-18(2)24(25,26)27)21-19(9-6-12-29-21)23(31)22(20-10-3-4-11-28-20)30-13-15-32-16-14-30/h3-12,22-23,31H,1,13-16H2,2H3/b7-5-,18-8+/t22-,23+/m0/s1.
What are the key properties of (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol?
(1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol has a molecular weight of 445.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-morpholin-4-yl-2-pyridin-2-yl-1-[2-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 88891985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).