tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C20H21F3N2O3 — CID 59593321

IUPACtert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C20H21F3N2O3/c1-13-15(12-26)7-10-17(24-13)25(18(27)28-19(2,3)4)11-14-5-8-16(9-6-14)20(21,22)23/h5-10,12H,11H2,1-4H3
InChIKeyLQTZTZRZCWGDPJ-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 59593321) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID59593321
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C20H21F3N2O3/c1-13-15(12-26)7-10-17(24-13)25(18(27)28-19(2,3)4)11-14-5-8-16(9-6-14)20(21,22)23/h5-10,12H,11H2,1-4H3
InChIKeyLQTZTZRZCWGDPJ-UHFFFAOYSA-N
XLogP5.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 7-formyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
CID 16125770
N-(4,6-dimethyl-2-pyridinyl)-N-ethyl-4-fluorobenzamide
CID 13440645
Methyl 2-[(2,4-difluoro-5-methylbenzoyl)-(6-methyl-2-pyridinyl)amino]acetate
CID 71863212
(5-Formyl-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57963052
2-[acetyl(methyl)amino]-6-phenyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 126470609
2-[acetyl(methyl)amino]-6-(2-methylphenyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 126474384
(6-Chloro-5-formyl-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57619163
(6-Fluoro-5-formyl-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57619268
(2-Fluoro-benzyl)-(5-formyl-pyridin-2-yl)-carbamic acid tert-butyl ester
CID 57619276
(5-Acetyl-pyridin-2-yl)-(4-trifluoromethyl-benzyl)-carbamic acid tert-butyl ester
CID 57619361
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 57963082
(2-Chloro-benzyl)-(6-fluoro-5-formyl-pyridin-2-yl)-carbamic acid tert-butyl ester
CID 57963111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 59593321) is tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is Cc1nc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)OC(C)(C)C)ccc1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LQTZTZRZCWGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-13-15(12-26)7-10-17(24-13)25(18(27)28-19(2,3)4)11-14-5-8-16(9-6-14)20(21,22)23/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 394.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59593321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).