2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C25H29F3N2O3 — CID 67183544

IUPAC2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CO)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)20-6-4-17(5-7-20)15-29(24(33)16-31)10-11-30-21-8-9-22(30)13-19(12-21)18-2-1-3-23(32)14-18/h1-7,14,19,21-22,31-32H,8-13,15-16H2/t19?,21-,22+
InChIKeyWUEFGXGDVMOCPB-XDNSSPFJSA-N
MW462.51 g/mol
LogP4.14
Rot. Bonds7

About 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 67183544) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID67183544
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CO)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)20-6-4-17(5-7-20)15-29(24(33)16-31)10-11-30-21-8-9-22(30)13-19(12-21)18-2-1-3-23(32)14-18/h1-7,14,19,21-22,31-32H,8-13,15-16H2/t19?,21-,22+
InChIKeyWUEFGXGDVMOCPB-XDNSSPFJSA-N
XLogP4.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 91820646
(3R)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207398
(3R)-3-[(3R,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207523
(R)-3-((3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl)-1-(4-methylbenzyl)pyrrolidin-2-one
CID 118207538
(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217208
N-benzyl-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183718
3-[(1R,5R)-8-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137632188
3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
CID 67183099
(2S)-N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
CID 67183260
N-benzyl-N-[(2R)-1-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]acetamide
CID 67183336
N-(cyclohexylmethyl)-1-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclopropane-1-carboxamide
CID 67183354
N-(cyclohexylmethyl)-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183480

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 67183544) is 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CO)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is WUEFGXGDVMOCPB-XDNSSPFJSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c26-25(27,28)20-6-4-17(5-7-20)15-29(24(33)16-31)10-11-30-21-8-9-22(30)13-19(12-21)18-2-1-3-23(32)14-18/h1-7,14,19,21-22,31-32H,8-13,15-16H2/t19?,21-,22+.
What are the key properties of 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 67183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).