tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate

C32H42ClFN4O2 — CID 67272474

IUPACtert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate
SMILESCc1cc(Cl)cnc1CN(CCCCN(C)C(=O)OC(C)(C)C)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C32H42ClFN4O2/c1-23-19-25(33)20-36-28(23)21-38(18-9-8-17-37(7)30(39)40-31(2,3)4)22-29-27(11-10-16-35-29)32(5,6)24-12-14-26(34)15-13-24/h10-16,19-20H,8-9,17-18,21-22H2,1-7H3
InChIKeyLERXOMBDZUSXDI-UHFFFAOYSA-N
MW569.17 g/mol
LogP7.55
Rot. Bonds11

About tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate

tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate (PubChem CID 67272474) has the molecular formula C32H42ClFN4O2 and a molecular weight of 569.17 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate
PubChem CID67272474
Molecular FormulaC32H42ClFN4O2
Molecular Weight569.17 g/mol
Exact Mass568.30
IUPAC Nametert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate
SMILESCc1cc(Cl)cnc1CN(CCCCN(C)C(=O)OC(C)(C)C)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C32H42ClFN4O2/c1-23-19-25(33)20-36-28(23)21-38(18-9-8-17-37(7)30(39)40-31(2,3)4)22-29-27(11-10-16-35-29)32(5,6)24-12-14-26(34)15-13-24/h10-16,19-20H,8-9,17-18,21-22H2,1-7H3
InChIKeyLERXOMBDZUSXDI-UHFFFAOYSA-N
XLogP7.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate (CID 67272474) is tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate is Cc1cc(Cl)cnc1CN(CCCCN(C)C(=O)OC(C)(C)C)Cc1ncccc1C(C)(C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate?
The InChIKey is LERXOMBDZUSXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClFN4O2/c1-23-19-25(33)20-36-28(23)21-38(18-9-8-17-37(7)30(39)40-31(2,3)4)22-29-27(11-10-16-35-29)32(5,6)24-12-14-26(34)15-13-24/h10-16,19-20H,8-9,17-18,21-22H2,1-7H3.
What are the key properties of tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate?
tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate has a molecular weight of 569.17 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]-N-methylcarbamate is sourced from PubChem (CID 67272474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).