(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid

C30H30F4N2O7S — CID 167397907

IUPAC(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)c(C2=CC[C@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H30F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-5,12-14,16-18,25-26H,6-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t16-,17+,18-,25-,26+/m0/s1
InChIKeyWBHZULBAUPNKDS-FWHWGYLKSA-N
MW638.64 g/mol
LogP5.18
Rot. Bonds8

About (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid

(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 167397907) has the molecular formula C30H30F4N2O7S and a molecular weight of 638.64 g/mol. Its IUPAC name is (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID167397907
Molecular FormulaC30H30F4N2O7S
Molecular Weight638.64 g/mol
Exact Mass638.17
IUPAC Name(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)c(C2=CC[C@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H30F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-5,12-14,16-18,25-26H,6-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t16-,17+,18-,25-,26+/m0/s1
InChIKeyWBHZULBAUPNKDS-FWHWGYLKSA-N
XLogP5.18
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727
(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163396070
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 163396181
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 167398503
(2S)-2-(dimethylamino)-2-[3-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]acetic acid
CID 167110930
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
(2R)-2-(dimethylamino)-3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]propanoic acid
CID 163396092
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170310827
(1R,2S,3R,4S)-3-[[5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167398240

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid (CID 167397907) is (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(F)c(C2=CC[C@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WBHZULBAUPNKDS-FWHWGYLKSA-N. The full InChI is InChI=1S/C30H30F4N2O7S/c1-43-24-14-23(31)21(15-5-7-16(8-6-15)29(39)40)13-22(24)27(37)36-26-18-10-9-17(11-18)25(26)28(38)35-19-3-2-4-20(12-19)44(41,42)30(32,33)34/h2-5,12-14,16-18,25-26H,6-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t16-,17+,18-,25-,26+/m0/s1.
What are the key properties of (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid?
(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 638.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167397907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).