naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate

C42H43F4N3O9S — CID 169090177

IUPACnaphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1CCN(C(C)=O)CC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C42H43F4N3O9S/c1-25(50)49-19-16-35(33(23-49)39(52)47-28-11-7-12-30(20-28)59(54,55)42(44,45)46)48-38(51)32-21-37(34(43)22-36(32)56-3)58-29-14-17-41(2,18-15-29)40(53)57-24-27-10-6-9-26-8-4-5-13-31(26)27/h4-13,20-22,29,33,35H,14-19,23-24H2,1-3H3,(H,47,52)(H,48,51)
InChIKeyCUBDMWABSGAPOU-UHFFFAOYSA-N
MW841.88 g/mol
LogP6.96
Rot. Bonds11

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

naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 169090177) has the molecular formula C42H43F4N3O9S and a molecular weight of 841.88 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
PubChem CID169090177
Molecular FormulaC42H43F4N3O9S
Molecular Weight841.88 g/mol
Exact Mass841.27
IUPAC Namenaphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1CCN(C(C)=O)CC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C42H43F4N3O9S/c1-25(50)49-19-16-35(33(23-49)39(52)47-28-11-7-12-30(20-28)59(54,55)42(44,45)46)48-38(51)32-21-37(34(43)22-36(32)56-3)58-29-14-17-41(2,18-15-29)40(53)57-24-27-10-6-9-26-8-4-5-13-31(26)27/h4-13,20-22,29,33,35H,14-19,23-24H2,1-3H3,(H,47,52)(H,48,51)
InChIKeyCUBDMWABSGAPOU-UHFFFAOYSA-N
XLogP6.96
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.88
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
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-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
(3R,4S)-1-acetyl-N-[3-(1-fluoro-1-iodoethyl)sulfonylphenyl]-4-[[5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxy-4-phosphanylbenzoyl]amino]piperidine-3-carboxamide
CID 170366187
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
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
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
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
3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395291
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
5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide
CID 169321790

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of 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) is naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is COc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)NC1CCN(C(C)=O)CC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The InChIKey is CUBDMWABSGAPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F4N3O9S/c1-25(50)49-19-16-35(33(23-49)39(52)47-28-11-7-12-30(20-28)59(54,55)42(44,45)46)48-38(51)32-21-37(34(43)22-36(32)56-3)58-29-14-17-41(2,18-15-29)40(53)57-24-27-10-6-9-26-8-4-5-13-31(26)27/h4-13,20-22,29,33,35H,14-19,23-24H2,1-3H3,(H,47,52)(H,48,51).
What are the key properties of naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 841.88 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 169090177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).