2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone

C23H32F3NO5 — CID 22246547

IUPAC2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H32F3NO5/c1-14(29)22(2)13-27(21(30)12-28)11-18(22)15-4-9-19(31-3)20(10-15)32-17-7-5-16(6-8-17)23(24,25)26/h4,9-10,14,16-18,28-29H,5-8,11-13H2,1-3H3
InChIKeyNYOPGOPYRFYIEB-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.50
Rot. Bonds6

About 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone

2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 22246547) has the molecular formula C23H32F3NO5 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
PubChem CID22246547
Molecular FormulaC23H32F3NO5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Name2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H32F3NO5/c1-14(29)22(2)13-27(21(30)12-28)11-18(22)15-4-9-19(31-3)20(10-15)32-17-7-5-16(6-8-17)23(24,25)26/h4,9-10,14,16-18,28-29H,5-8,11-13H2,1-3H3
InChIKeyNYOPGOPYRFYIEB-UHFFFAOYSA-N
XLogP3.50
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone (CID 22246547) is 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone is COc1ccc(C2CN(C(=O)CO)CC2(C)C(C)O)cc1OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is NYOPGOPYRFYIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO5/c1-14(29)22(2)13-27(21(30)12-28)11-18(22)15-4-9-19(31-3)20(10-15)32-17-7-5-16(6-8-17)23(24,25)26/h4,9-10,14,16-18,28-29H,5-8,11-13H2,1-3H3.
What are the key properties of 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone?
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 459.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 22246547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).