tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate

C19H20Cl3N3O3 — CID 146388370

IUPACtert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H20Cl3N3O3/c1-19(2,3)28-18(27)24-10-12-7-15(25-16(22)8-12)17(26)23-9-11-4-5-13(20)14(21)6-11/h4-8H,9-10H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyIOJPCMACGFDDJJ-UHFFFAOYSA-N
MW444.75 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (PubChem CID 146388370) has the molecular formula C19H20Cl3N3O3 and a molecular weight of 444.75 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
PubChem CID146388370
Molecular FormulaC19H20Cl3N3O3
Molecular Weight444.75 g/mol
Exact Mass443.06
IUPAC Nametert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H20Cl3N3O3/c1-19(2,3)28-18(27)24-10-12-7-15(25-16(22)8-12)17(26)23-9-11-4-5-13(20)14(21)6-11/h4-8H,9-10H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyIOJPCMACGFDDJJ-UHFFFAOYSA-N
XLogP5.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453514
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265860
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (CID 146388370) is tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Cl)nc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The InChIKey is IOJPCMACGFDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O3/c1-19(2,3)28-18(27)24-10-12-7-15(25-16(22)8-12)17(26)23-9-11-4-5-13(20)14(21)6-11/h4-8H,9-10H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate has a molecular weight of 444.75 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 146388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).