tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate

C25H25Cl3N4O4 — CID 153453514

IUPACtert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCOc1ncc(Cl)cc1-c1cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl3N4O4/c1-25(2,3)36-24(34)31-12-15-8-20(17-10-16(26)13-30-23(17)35-4)32-21(9-15)22(33)29-11-14-5-6-18(27)19(28)7-14/h5-10,13H,11-12H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyLIFNFTCNEHSWRK-UHFFFAOYSA-N
MW551.86 g/mol
LogP6.07
Rot. Bonds7

About tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (PubChem CID 153453514) has the molecular formula C25H25Cl3N4O4 and a molecular weight of 551.86 g/mol. Its IUPAC name is tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
PubChem CID153453514
Molecular FormulaC25H25Cl3N4O4
Molecular Weight551.86 g/mol
Exact Mass550.09
IUPAC Nametert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCOc1ncc(Cl)cc1-c1cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl3N4O4/c1-25(2,3)36-24(34)31-12-15-8-20(17-10-16(26)13-30-23(17)35-4)32-21(9-15)22(33)29-11-14-5-6-18(27)19(28)7-14/h5-10,13H,11-12H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyLIFNFTCNEHSWRK-UHFFFAOYSA-N
XLogP6.07
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (CID 153453514) is tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is COc1ncc(Cl)cc1-c1cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The InChIKey is LIFNFTCNEHSWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O4/c1-25(2,3)36-24(34)31-12-15-8-20(17-10-16(26)13-30-23(17)35-4)32-21(9-15)22(33)29-11-14-5-6-18(27)19(28)7-14/h5-10,13H,11-12H2,1-4H3,(H,29,33)(H,31,34).
What are the key properties of tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate has a molecular weight of 551.86 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 153453514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).