tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate

C19H22F3N3O3 — CID 123636430

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

About tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate

tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate (PubChem CID 123636430) 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-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate
PubChem CID123636430
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Nametert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate
SMILESCc1nc(N(CC2=C(C(F)(F)F)CCN=C2)C(=O)OC(C)(C)C)ccc1C=O
InChIInChI=1S/C19H22F3N3O3/c1-12-13(11-26)5-6-16(24-12)25(17(27)28-18(2,3)4)10-14-9-23-8-7-15(14)19(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyXIWNASYPVBQBFM-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'}

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Related Compounds

tert-butyl N-(3-formylpyridin-2-yl)carbamate
CID 14177125
Tert-butyl 7-formyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
CID 16125770
tert-butyl N-(6-formylpyridin-2-yl)-N-methylcarbamate
CID 155670185
(5-Formyl-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57963052
1,3-Bis(1,1-dimethylethyl) 2-(5-formyl-2-pyridinyl)imidodicarbonate
CID 23063729
2-Morpholin-4-YL-6-trifluoromethyl-pyridine-3-carbaldehyde
CID 11299934
(2R)-4-(5-Formyl-3-trifluoromethyl-pyridin-2-yl)-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 11501642
(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 [6-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)-3-(trifluoroacetyl)pyridin-2-yl]carbamate
CID 57911745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate (CID 123636430) is tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate is Cc1nc(N(CC2=C(C(F)(F)F)CCN=C2)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)-2,3-dihydropyridin-5-yl]methyl]carbamate?
The InChIKey is XIWNASYPVBQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-12-13(11-26)5-6-16(24-12)25(17(27)28-18(2,3)4)10-14-9-23-8-7-15(14)19(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate?
tert-butyl N-(5-formyl-6-methyl-2-pyridinyl)-N-[[4-(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-[[4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 123636430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).