tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate

C39H48FN3O8 — CID 167397975

IUPACtert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC
InChIInChI=1S/C39H48FN3O8/c1-38(2,3)51-37(47)43-19-16-31(29(22-43)34(44)41-5)42-35(45)28-20-33(30(40)21-32(28)48-6)50-26-14-17-39(4,18-15-26)36(46)49-23-25-12-9-11-24-10-7-8-13-27(24)25/h7-13,20-21,26,29,31H,14-19,22-23H2,1-6H3,(H,41,44)(H,42,45)/t26?,29-,31+,39?/m0/s1
InChIKeyZTPDGDKUBODXBL-OQEXVAJVSA-N
MW705.82 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate (PubChem CID 167397975) has the molecular formula C39H48FN3O8 and a molecular weight of 705.82 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
PubChem CID167397975
Molecular FormulaC39H48FN3O8
Molecular Weight705.82 g/mol
Exact Mass705.34
IUPAC Nametert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC
InChIInChI=1S/C39H48FN3O8/c1-38(2,3)51-37(47)43-19-16-31(29(22-43)34(44)41-5)42-35(45)28-20-33(30(40)21-32(28)48-6)50-26-14-17-39(4,18-15-26)36(46)49-23-25-12-9-11-24-10-7-8-13-27(24)25/h7-13,20-21,26,29,31H,14-19,22-23H2,1-6H3,(H,41,44)(H,42,45)/t26?,29-,31+,39?/m0/s1
InChIKeyZTPDGDKUBODXBL-OQEXVAJVSA-N
XLogP6.16
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate with MolForge

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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-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
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
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
3-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395291
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
iodo 2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-4-phosphanylbenzoate
CID 170359896
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
3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 163396143
3-chloro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395936
naphthalen-1-ylmethyl 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methylidene]-1-methylcyclohexane-1-carboxylate
CID 163395117

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate is CNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)c(F)cc1OC.
What is the InChIKey of tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is ZTPDGDKUBODXBL-OQEXVAJVSA-N. The full InChI is InChI=1S/C39H48FN3O8/c1-38(2,3)51-37(47)43-19-16-31(29(22-43)34(44)41-5)42-35(45)28-20-33(30(40)21-32(28)48-6)50-26-14-17-39(4,18-15-26)36(46)49-23-25-12-9-11-24-10-7-8-13-27(24)25/h7-13,20-21,26,29,31H,14-19,22-23H2,1-6H3,(H,41,44)(H,42,45)/t26?,29-,31+,39?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 705.82 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 167397975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).