benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H25BClF3N2O4 — CID 170813841

IUPACbenzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(Cl)nc(C(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H25BClF3N2O4/c1-21(2)22(3,4)34-24(33-21)17(10-16-11-18(23(26,27)28)30-19(25)12-16)13-29-20(31)32-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,29,31)
InChIKeyQCKOEWRSQXOVKQ-UHFFFAOYSA-N
MW496.72 g/mol
LogP5.70
Rot. Bonds6

About benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813841) has the molecular formula C23H25BClF3N2O4 and a molecular weight of 496.72 g/mol. Its IUPAC name is benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813841
Molecular FormulaC23H25BClF3N2O4
Molecular Weight496.72 g/mol
Exact Mass496.15
IUPAC Namebenzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(Cl)nc(C(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H25BClF3N2O4/c1-21(2)22(3,4)34-24(33-21)17(10-16-11-18(23(26,27)28)30-19(25)12-16)13-29-20(31)32-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,29,31)
InChIKeyQCKOEWRSQXOVKQ-UHFFFAOYSA-N
XLogP5.70
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(3-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812423
benzyl N-[3-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813840
benzyl N-[3-(3-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813594
benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813653
benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813499
benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813060
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813841) is benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(Cl)nc(C(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is QCKOEWRSQXOVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BClF3N2O4/c1-21(2)22(3,4)34-24(33-21)17(10-16-11-18(23(26,27)28)30-19(25)12-16)13-29-20(31)32-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,29,31).
What are the key properties of benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 496.72 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).