naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate

C40H40F4N2O9S — CID 169090193

IUPACnaphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1C(O)CCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C40H40F4N2O9S/c1-39(38(50)54-22-24-9-5-8-23-7-3-4-12-28(23)24)17-15-26(16-18-39)55-34-20-30(33(53-2)21-31(34)41)37(49)46-35-29(13-14-32(35)47)36(48)45-25-10-6-11-27(19-25)56(51,52)40(42,43)44/h3-12,19-21,26,29,32,35,47H,13-18,22H2,1-2H3,(H,45,48)(H,46,49)
InChIKeyBCZPDDVIMHGTCW-UHFFFAOYSA-N
MW800.82 g/mol
LogP6.86
Rot. Bonds11

About naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate

naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 169090193) has the molecular formula C40H40F4N2O9S and a molecular weight of 800.82 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
PubChem CID169090193
Molecular FormulaC40H40F4N2O9S
Molecular Weight800.82 g/mol
Exact Mass800.24
IUPAC Namenaphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1C(O)CCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C40H40F4N2O9S/c1-39(38(50)54-22-24-9-5-8-23-7-3-4-12-28(23)24)17-15-26(16-18-39)55-34-20-30(33(53-2)21-31(34)41)37(49)46-35-29(13-14-32(35)47)36(48)45-25-10-6-11-27(19-25)56(51,52)40(42,43)44/h3-12,19-21,26,29,32,35,47H,13-18,22H2,1-2H3,(H,45,48)(H,46,49)
InChIKeyBCZPDDVIMHGTCW-UHFFFAOYSA-N
XLogP6.86
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090177
4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398003
4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 167398145
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 163396064
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 167397975
4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398285
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 163395763
naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090181
methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170360264
naphthalen-1-ylmethyl 4-[5-[[(1R,2R,3S,4S)-3-[[(1S)-2,2-dimethylcyclopentyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxy-2-methylphenoxy]-1-methylcyclohexane-1-carboxylate
CID 170366107

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate (CID 169090193) is naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is COc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1C(O)CCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The InChIKey is BCZPDDVIMHGTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N2O9S/c1-39(38(50)54-22-24-9-5-8-23-7-3-4-12-28(23)24)17-15-26(16-18-39)55-34-20-30(33(53-2)21-31(34)41)37(49)46-35-29(13-14-32(35)47)36(48)45-25-10-6-11-27(19-25)56(51,52)40(42,43)44/h3-12,19-21,26,29,32,35,47H,13-18,22H2,1-2H3,(H,45,48)(H,46,49).
What are the key properties of naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 800.82 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 169090193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).