4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

C30H29F5N2O6 — CID 163395469

IUPAC4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C30H29F5N2O6/c1-42-23-13-22(32)24(43-18-7-4-14(5-8-18)29(40)41)12-19(23)27(38)37-26-16-3-2-15(10-16)25(26)28(39)36-17-6-9-21(31)20(11-17)30(33,34)35/h2-3,6,9,11-16,18,25-26H,4-5,7-8,10H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t14?,15-,16+,18?,25+,26-/m0/s1
InChIKeyCSWZZXFOKXSAGC-OBJVKRQTSA-N
MW608.56 g/mol
LogP5.57
Rot. Bonds8

About 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid

4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163395469) has the molecular formula C30H29F5N2O6 and a molecular weight of 608.56 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
PubChem CID163395469
Molecular FormulaC30H29F5N2O6
Molecular Weight608.56 g/mol
Exact Mass608.19
IUPAC Name4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C30H29F5N2O6/c1-42-23-13-22(32)24(43-18-7-4-14(5-8-18)29(40)41)12-19(23)27(38)37-26-16-3-2-15(10-16)25(26)28(39)36-17-6-9-21(31)20(11-17)30(33,34)35/h2-3,6,9,11-16,18,25-26H,4-5,7-8,10H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t14?,15-,16+,18?,25+,26-/m0/s1
InChIKeyCSWZZXFOKXSAGC-OBJVKRQTSA-N
XLogP5.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid (CID 163395469) is 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is CSWZZXFOKXSAGC-OBJVKRQTSA-N. The full InChI is InChI=1S/C30H29F5N2O6/c1-42-23-13-22(32)24(43-18-7-4-14(5-8-18)29(40)41)12-19(23)27(38)37-26-16-3-2-15(10-16)25(26)28(39)36-17-6-9-21(31)20(11-17)30(33,34)35/h2-3,6,9,11-16,18,25-26H,4-5,7-8,10H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t14?,15-,16+,18?,25+,26-/m0/s1.
What are the key properties of 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid?
4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 608.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[(1S,2S,3R,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).