(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H22F3NO3 — CID 11921158

IUPAC(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-29-17-6-8-18(9-7-17)30-21-10-5-16(23(24,25)26)13-20(21)27-22(28)19-12-14-3-4-15(19)11-14/h3-10,13-15,19H,2,11-12H2,1H3,(H,27,28)/t14-,15+,19-/m1/s1
InChIKeyDWSPFYJFRYMHKT-ZRGWGRIASA-N
MW417.43 g/mol
LogP6.05
Rot. Bonds6

About (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 11921158) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID11921158
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-29-17-6-8-18(9-7-17)30-21-10-5-16(23(24,25)26)13-20(21)27-22(28)19-12-14-3-4-15(19)11-14/h3-10,13-15,19H,2,11-12H2,1H3,(H,27,28)/t14-,15+,19-/m1/s1
InChIKeyDWSPFYJFRYMHKT-ZRGWGRIASA-N
XLogP6.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropanecarbonyl)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55336924
N-(tert-butylcarbamoyl)-2-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)anilino]acetamide
CID 2440684
N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505901
(3R)-3-acetamido-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 26918034
2-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974382
N-[2-(4-cyclohexylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 17389494
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531
2-chloro-N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 698335
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethoxybenzamide
CID 1235281
N-[2-(2-chlorophenoxy)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 154750697
N-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 2797721
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 11921158) is (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is DWSPFYJFRYMHKT-ZRGWGRIASA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-2-29-17-6-8-18(9-7-17)30-21-10-5-16(23(24,25)26)13-20(21)27-22(28)19-12-14-3-4-15(19)11-14/h3-10,13-15,19H,2,11-12H2,1H3,(H,27,28)/t14-,15+,19-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 11921158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).