methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate

C28H31FN2O5 — CID 138557886

IUPACmethyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(F)c(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31FN2O5/c1-17-15-30-23(18(2)25(17)34-6)16-31(27(33)36-28(3,4)5)24-14-19(12-13-22(24)29)20-10-8-9-11-21(20)26(32)35-7/h8-15H,16H2,1-7H3
InChIKeyQEXYWEHIWAPSOE-UHFFFAOYSA-N
MW494.56 g/mol
LogP6.24
Rot. Bonds6

About methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate

methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate (PubChem CID 138557886) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate
PubChem CID138557886
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Namemethyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(F)c(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H31FN2O5/c1-17-15-30-23(18(2)25(17)34-6)16-31(27(33)36-28(3,4)5)24-14-19(12-13-22(24)29)20-10-8-9-11-21(20)26(32)35-7/h8-15H,16H2,1-7H3
InChIKeyQEXYWEHIWAPSOE-UHFFFAOYSA-N
XLogP6.24
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophen-3-yl]benzoic acid
CID 175412012
4-(2-methoxycarbonylphenyl)-6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indole-1-carboxylic acid
CID 138557784
tert-butyl N-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 138578476
tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane
CID 145387455
tert-butyl N-[3-(2-chloro-3-methyl-4-pyridinyl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;carbon dioxide
CID 158043331
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
(4-fluorophenyl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
CID 138557800
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-naphthalen-2-ylcarbamic acid
CID 138557708
tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 138984300
methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
CID 140831551
4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 158871602
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-quinolin-5-ylcarbamic acid
CID 138557915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate?
The IUPAC name of methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate (CID 138557886) is methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(F)c(N(Cc2ncc(C)c(OC)c2C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate?
The InChIKey is QEXYWEHIWAPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-17-15-30-23(18(2)25(17)34-6)16-31(27(33)36-28(3,4)5)24-14-19(12-13-22(24)29)20-10-8-9-11-21(20)26(32)35-7/h8-15H,16H2,1-7H3.
What are the key properties of methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate?
methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate has a molecular weight of 494.56 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 138557886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).