methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate

C97H109F6IN6O11 — CID 161354395

IUPACmethyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.COC(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2c(I)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2cc(N)ccc2c1.COC(=O)c1ccc2cc(NC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C27H31F3N2O3.C20H22F3NO2.C19H22INO2.C19H23NO2.C12H11NO2/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35;1-12-3-7-15(8-4-12)24-17-10-6-13-11-14(19(25)26-2)5-9-16(13)18(17)20(21,22)23;1-12-3-7-15(8-4-12)21-17-10-6-13-11-14(19(22)23-2)5-9-16(13)18(17)20;1-13-3-8-17(9-4-13)20-18-10-7-14-11-16(19(21)22-2)6-5-15(14)12-18;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35);5-6,9-12,15,24H,3-4,7-8H2,1-2H3;5-6,9-12,15,21H,3-4,7-8H2,1-2H3;5-7,10-13,17,20H,3-4,8-9H2,1-2H3;2-7H,13H2,1H3
InChIKeyVOIOPPLLICUBLX-UHFFFAOYSA-N
MW1775.86 g/mol
LogP24.00
Rot. Bonds14

About methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate

methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate (PubChem CID 161354395) has the molecular formula C97H109F6IN6O11 and a molecular weight of 1775.86 g/mol. Its IUPAC name is methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate
PubChem CID161354395
Molecular FormulaC97H109F6IN6O11
Molecular Weight1775.86 g/mol
Exact Mass1774.71
IUPAC Namemethyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.COC(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2c(I)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2cc(N)ccc2c1.COC(=O)c1ccc2cc(NC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C27H31F3N2O3.C20H22F3NO2.C19H22INO2.C19H23NO2.C12H11NO2/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35;1-12-3-7-15(8-4-12)24-17-10-6-13-11-14(19(25)26-2)5-9-16(13)18(17)20(21,22)23;1-12-3-7-15(8-4-12)21-17-10-6-13-11-14(19(22)23-2)5-9-16(13)18(17)20;1-13-3-8-17(9-4-13)20-18-10-7-14-11-16(19(21)22-2)6-5-15(14)12-18;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35);5-6,9-12,15,24H,3-4,7-8H2,1-2H3;5-6,9-12,15,21H,3-4,7-8H2,1-2H3;5-7,10-13,17,20H,3-4,8-9H2,1-2H3;2-7H,13H2,1H3
InChIKeyVOIOPPLLICUBLX-UHFFFAOYSA-N
XLogP24.00
TPSA236.95 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.86
LogP ≤ 524.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid
CID 68588810
2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
CID 68590477
4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68592908
8-[5-(Trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 73050897
Methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 73051510
2-[[3-(cycloheptylcarbamoyl)phenyl]carbamoyl]benzoic acid;N-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 87619574
8-[6-[(4-Methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 118243926
Methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 118243929
8-[5-(Fluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 118247178
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate;2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carboxylic acid
CID 123348953
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
CID 123881996
Methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate
CID 123947907

Frequently Asked Questions

What is the IUPAC name of methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate (CID 161354395) is methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate is CC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.COC(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2c(I)c(NC3CCC(C)CC3)ccc2c1.COC(=O)c1ccc2cc(N)ccc2c1.COC(=O)c1ccc2cc(NC3CCC(C)CC3)ccc2c1.
What is the InChIKey of methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate?
The InChIKey is VOIOPPLLICUBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3.C20H22F3NO2.C19H22INO2.C19H23NO2.C12H11NO2/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35;1-12-3-7-15(8-4-12)24-17-10-6-13-11-14(19(25)26-2)5-9-16(13)18(17)20(21,22)23;1-12-3-7-15(8-4-12)21-17-10-6-13-11-14(19(22)23-2)5-9-16(13)18(17)20;1-13-3-8-17(9-4-13)20-18-10-7-14-11-16(19(21)22-2)6-5-15(14)12-18;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35);5-6,9-12,15,24H,3-4,7-8H2,1-2H3;5-6,9-12,15,21H,3-4,7-8H2,1-2H3;5-7,10-13,17,20H,3-4,8-9H2,1-2H3;2-7H,13H2,1H3.
What are the key properties of methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate?
methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate has a molecular weight of 1775.86 g/mol, XLogP of 24.00, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-aminonaphthalene-2-carboxylate;8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 5-iodo-6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]naphthalene-2-carboxylate;methyl 6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 161354395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).