tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate

C30H31ClF3N3O5 — CID 150989114

IUPACtert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate
SMILESCOc1cn(C(CCNc2ccc(C(=O)OC(C)(C)C)cc2)CCOC(F)(F)F)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C30H31ClF3N3O5/c1-29(2,3)42-28(39)19-6-9-22(10-7-19)36-13-11-23(12-14-41-30(32,33)34)37-18-26(40-4)25(16-27(37)38)24-15-21(31)8-5-20(24)17-35/h5-10,15-16,18,23,36H,11-14H2,1-4H3
InChIKeyLRSSAQQPUZKYQP-UHFFFAOYSA-N
MW606.04 g/mol
LogP6.97
Rot. Bonds11

About tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate

tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate (PubChem CID 150989114) has the molecular formula C30H31ClF3N3O5 and a molecular weight of 606.04 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate
PubChem CID150989114
Molecular FormulaC30H31ClF3N3O5
Molecular Weight606.04 g/mol
Exact Mass605.19
IUPAC Nametert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate
SMILESCOc1cn(C(CCNc2ccc(C(=O)OC(C)(C)C)cc2)CCOC(F)(F)F)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C30H31ClF3N3O5/c1-29(2,3)42-28(39)19-6-9-22(10-7-19)36-13-11-23(12-14-41-30(32,33)34)37-18-26(40-4)25(16-27(37)38)24-15-21(31)8-5-20(24)17-35/h5-10,15-16,18,23,36H,11-14H2,1-4H3
InChIKeyLRSSAQQPUZKYQP-UHFFFAOYSA-N
XLogP6.97
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
CID 147885399
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate
CID 147489951
ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 147234491
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
4-chloro-2-[5-methoxy-1-(4-methoxybutan-2-yl)-2-oxo-4-pyridinyl]benzonitrile
CID 135270547
4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate (CID 150989114) is tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate is COc1cn(C(CCNc2ccc(C(=O)OC(C)(C)C)cc2)CCOC(F)(F)F)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate?
The InChIKey is LRSSAQQPUZKYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N3O5/c1-29(2,3)42-28(39)19-6-9-22(10-7-19)36-13-11-23(12-14-41-30(32,33)34)37-18-26(40-4)25(16-27(37)38)24-15-21(31)8-5-20(24)17-35/h5-10,15-16,18,23,36H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate?
tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate has a molecular weight of 606.04 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate is sourced from PubChem (CID 150989114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).