tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate

C19H22F3N3O3 — CID 123194363

IUPACtert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate
SMILESCc1nc(N(CC2=CCC(C(F)(F)F)N=C2)C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C19H22F3N3O3/c1-12-14(11-26)6-8-16(24-12)25(17(27)28-18(2,3)4)10-13-5-7-15(23-9-13)19(20,21)22/h5-6,8-9,11,15H,7,10H2,1-4H3
InChIKeyQKSOTJADCGNGQN-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate

tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate (PubChem CID 123194363) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate
PubChem CID123194363
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate
SMILESCc1nc(N(CC2=CCC(C(F)(F)F)N=C2)C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C19H22F3N3O3/c1-12-14(11-26)6-8-16(24-12)25(17(27)28-18(2,3)4)10-13-5-7-15(23-9-13)19(20,21)22/h5-6,8-9,11,15H,7,10H2,1-4H3
InChIKeyQKSOTJADCGNGQN-UHFFFAOYSA-N
XLogP4.28
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate (CID 123194363) is tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate is Cc1nc(N(CC2=CCC(C(F)(F)F)N=C2)C(=O)OC(C)(C)C)ccc1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The InChIKey is QKSOTJADCGNGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-12-14(11-26)6-8-16(24-12)25(17(27)28-18(2,3)4)10-13-5-7-15(23-9-13)19(20,21)22/h5-6,8-9,11,15H,7,10H2,1-4H3.
What are the key properties of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate has a molecular weight of 397.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 123194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).