ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate

C33H40F2N2O6 — CID 170361537

IUPACethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C(F)F)c3)c(OC)cc2C)CC1
InChIInChI=1S/C33H40F2N2O6/c1-4-42-33(40)19-10-12-24(13-11-19)43-26-17-25(27(41-3)14-18(26)2)31(38)37-29-21-9-8-20(15-21)28(29)32(39)36-23-7-5-6-22(16-23)30(34)35/h5-7,14,16-17,19-21,24,28-30H,4,8-13,15H2,1-3H3,(H,36,39)(H,37,38)/t19?,20-,21+,24?,28+,29-/m1/s1
InChIKeyHKRLEASUVYSVFK-UIYBDFTNSA-N
MW598.69 g/mol
LogP6.23
Rot. Bonds10

About ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate

ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate (PubChem CID 170361537) has the molecular formula C33H40F2N2O6 and a molecular weight of 598.69 g/mol. Its IUPAC name is ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate
PubChem CID170361537
Molecular FormulaC33H40F2N2O6
Molecular Weight598.69 g/mol
Exact Mass598.29
IUPAC Nameethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C(F)F)c3)c(OC)cc2C)CC1
InChIInChI=1S/C33H40F2N2O6/c1-4-42-33(40)19-10-12-24(13-11-19)43-26-17-25(27(41-3)14-18(26)2)31(38)37-29-21-9-8-20(15-21)28(29)32(39)36-23-7-5-6-22(16-23)30(34)35/h5-7,14,16-17,19-21,24,28-30H,4,8-13,15H2,1-3H3,(H,36,39)(H,37,38)/t19?,20-,21+,24?,28+,29-/m1/s1
InChIKeyHKRLEASUVYSVFK-UIYBDFTNSA-N
XLogP6.23
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[5-[[3-[(3-cyclopropylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398757
ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate
CID 163395931
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 163396050
ethyl 6-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]hexanoate
CID 163395767
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 163396004
(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
4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398401
(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 170363921
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
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
4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398188
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate (CID 170361537) is ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C(F)F)c3)c(OC)cc2C)CC1.
What is the InChIKey of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate?
The InChIKey is HKRLEASUVYSVFK-UIYBDFTNSA-N. The full InChI is InChI=1S/C33H40F2N2O6/c1-4-42-33(40)19-10-12-24(13-11-19)43-26-17-25(27(41-3)14-18(26)2)31(38)37-29-21-9-8-20(15-21)28(29)32(39)36-23-7-5-6-22(16-23)30(34)35/h5-7,14,16-17,19-21,24,28-30H,4,8-13,15H2,1-3H3,(H,36,39)(H,37,38)/t19?,20-,21+,24?,28+,29-/m1/s1.
What are the key properties of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate?
ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate has a molecular weight of 598.69 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxy-2-methylphenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 170361537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).