6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid

C23H26F3NO4 — CID 70466678

IUPAC6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1C2C=CC(C2)C1C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)17-6-4-5-15(12-17)19(28)13-27-22(31)21-16-10-9-14(11-16)18(21)7-2-1-3-8-20(29)30/h2,4-7,9-10,12,14,16,18-19,21,28H,1,3,8,11,13H2,(H,27,31)(H,29,30)
InChIKeySFWLBCBWESNOKD-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.10
Rot. Bonds9

About 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid

6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid (PubChem CID 70466678) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid
PubChem CID70466678
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1C2C=CC(C2)C1C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)17-6-4-5-15(12-17)19(28)13-27-22(31)21-16-10-9-14(11-16)18(21)7-2-1-3-8-20(29)30/h2,4-7,9-10,12,14,16,18-19,21,28H,1,3,8,11,13H2,(H,27,31)(H,29,30)
InChIKeySFWLBCBWESNOKD-UHFFFAOYSA-N
XLogP4.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 71979033
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2-methylcyclopropyl)urea
CID 111108610
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 111108754
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 56783587
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1-methoxycyclobutyl)methyl]urea
CID 110019245
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide
CID 111108741
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propoxyacetamide
CID 111108654
N-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyrazol-1-ylpropanamide
CID 97227808

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid?
The IUPAC name of 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid (CID 70466678) is 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid.
What is the SMILES notation for 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid?
The canonical SMILES for 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid is O=C(O)CCCC=CC1C2C=CC(C2)C1C(=O)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid?
The InChIKey is SFWLBCBWESNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c24-23(25,26)17-6-4-5-15(12-17)19(28)13-27-22(31)21-16-10-9-14(11-16)18(21)7-2-1-3-8-20(29)30/h2,4-7,9-10,12,14,16,18-19,21,28H,1,3,8,11,13H2,(H,27,31)(H,29,30).
What are the key properties of 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid?
6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoic acid is sourced from PubChem (CID 70466678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).