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

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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).