tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate

C19H19F3N2O3 — CID 174905438

IUPACtert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate
SMILESCc1c(C(N)=O)c(C(=O)OC(C)(C)C)cc(C(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C19H19F3N2O3/c1-10-14(11-6-5-7-24-9-11)13(19(20,21)22)8-12(15(10)16(23)25)17(26)27-18(2,3)4/h5-9H,1-4H3,(H2,23,25)
InChIKeyCBGLCUHMEHAXEY-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate

tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate (PubChem CID 174905438) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate
PubChem CID174905438
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Nametert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate
SMILESCc1c(C(N)=O)c(C(=O)OC(C)(C)C)cc(C(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C19H19F3N2O3/c1-10-14(11-6-5-7-24-9-11)13(19(20,21)22)8-12(15(10)16(23)25)17(26)27-18(2,3)4/h5-9H,1-4H3,(H2,23,25)
InChIKeyCBGLCUHMEHAXEY-UHFFFAOYSA-N
XLogP4.13
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 46317787
tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate
CID 68712443
2-fluoro-4-methyl-3-pyridin-3-ylbenzamide
CID 155144897
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate
CID 126556415
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
CID 46317647
ethyl 2-fluoro-3,5-dipyridin-3-ylbenzoate
CID 46317975
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
CID 46317929
3-methyl-2-pyridin-3-ylbenzoic acid
CID 46317094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate (CID 174905438) is tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate is Cc1c(C(N)=O)c(C(=O)OC(C)(C)C)cc(C(F)(F)F)c1-c1cccnc1.
What is the InChIKey of tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?
The InChIKey is CBGLCUHMEHAXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-10-14(11-6-5-7-24-9-11)13(19(20,21)22)8-12(15(10)16(23)25)17(26)27-18(2,3)4/h5-9H,1-4H3,(H2,23,25).
What are the key properties of tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate?
tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate has a molecular weight of 380.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-3-methyl-4-pyridin-3-yl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 174905438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).