1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one

C26H27ClF3NO3 — CID 142490397

IUPAC1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one
SMILESO=C(COc1ccc(Cl)cc1)C[C@@H]1C[C@H](N2CCC(Oc3ccc(C(F)(F)F)cc3)C2)C2CC21
InChIInChI=1S/C26H27ClF3NO3/c27-18-3-7-20(8-4-18)33-15-19(32)11-16-12-25(24-13-23(16)24)31-10-9-22(14-31)34-21-5-1-17(2-6-21)26(28,29)30/h1-8,16,22-25H,9-15H2/t16-,22?,23?,24?,25+/m1/s1
InChIKeyBLYSFADZPNEKAV-QRCSLPJJSA-N
MW493.95 g/mol
LogP5.87
Rot. Bonds8

About 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one

1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one (PubChem CID 142490397) has the molecular formula C26H27ClF3NO3 and a molecular weight of 493.95 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one
PubChem CID142490397
Molecular FormulaC26H27ClF3NO3
Molecular Weight493.95 g/mol
Exact Mass493.16
IUPAC Name1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one
SMILESO=C(COc1ccc(Cl)cc1)C[C@@H]1C[C@H](N2CCC(Oc3ccc(C(F)(F)F)cc3)C2)C2CC21
InChIInChI=1S/C26H27ClF3NO3/c27-18-3-7-20(8-4-18)33-15-19(32)11-16-12-25(24-13-23(16)24)31-10-9-22(14-31)34-21-5-1-17(2-6-21)26(28,29)30/h1-8,16,22-25H,9-15H2/t16-,22?,23?,24?,25+/m1/s1
InChIKeyBLYSFADZPNEKAV-QRCSLPJJSA-N
XLogP5.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one with MolForge

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Related Compounds

lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
CID 173378749
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
1-(4-chlorophenoxy)-3-cyclopentylpropan-2-one
CID 105092134
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
N-[4-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]cyclohexyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 147640243
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
(3S,4S)-4-[4-(4-chlorophenoxy)piperidin-1-yl]-1-[7-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
CID 58683575
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one (CID 142490397) is 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one is O=C(COc1ccc(Cl)cc1)C[C@@H]1C[C@H](N2CCC(Oc3ccc(C(F)(F)F)cc3)C2)C2CC21.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one?
The InChIKey is BLYSFADZPNEKAV-QRCSLPJJSA-N. The full InChI is InChI=1S/C26H27ClF3NO3/c27-18-3-7-20(8-4-18)33-15-19(32)11-16-12-25(24-13-23(16)24)31-10-9-22(14-31)34-21-5-1-17(2-6-21)26(28,29)30/h1-8,16,22-25H,9-15H2/t16-,22?,23?,24?,25+/m1/s1.
What are the key properties of 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one?
1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one has a molecular weight of 493.95 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[(2S,4S)-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-bicyclo[3.1.0]hexanyl]propan-2-one is sourced from PubChem (CID 142490397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).