2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol

C23H27F3N2O3 — CID 144603112

IUPAC2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol
SMILESC=C(NC(O)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H27F3N2O3/c1-15(2)30-19-10-6-18(7-11-19)28-13-12-21(14-28)31-20-8-4-17(5-9-20)16(3)27-22(29)23(24,25)26/h4-11,15,21-22,27,29H,3,12-14H2,1-2H3/t21-,22?/m1/s1
InChIKeyUHXPRLUEWZZHPP-ZMFCMNQTSA-N
MW436.47 g/mol
LogP4.57
Rot. Bonds8

About 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol

2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol (PubChem CID 144603112) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol
PubChem CID144603112
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol
SMILESC=C(NC(O)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H27F3N2O3/c1-15(2)30-19-10-6-18(7-11-19)28-13-12-21(14-28)31-20-8-4-17(5-9-20)16(3)27-22(29)23(24,25)26/h4-11,15,21-22,27,29H,3,12-14H2,1-2H3/t21-,22?/m1/s1
InChIKeyUHXPRLUEWZZHPP-ZMFCMNQTSA-N
XLogP4.57
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[1-[4-(difluoromethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123762188
N-[(1S)-1-[4-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437
4-tert-butyl-1-(4-propan-2-yloxyphenyl)piperidine
CID 118634170
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720
2-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123697575
N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine
CID 112514852
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol (CID 144603112) is 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol is C=C(NC(O)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OC(C)C)cc3)C2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol?
The InChIKey is UHXPRLUEWZZHPP-ZMFCMNQTSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-15(2)30-19-10-6-18(7-11-19)28-13-12-21(14-28)31-20-8-4-17(5-9-20)16(3)27-22(29)23(24,25)26/h4-11,15,21-22,27,29H,3,12-14H2,1-2H3/t21-,22?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol?
2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol has a molecular weight of 436.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol is sourced from PubChem (CID 144603112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).