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

C31H40ClFN4O2 — CID 67272647

IUPACtert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]carbamate
SMILESCc1cc(Cl)cnc1CN(CCCCNC(=O)OC(C)(C)C)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C31H40ClFN4O2/c1-22-18-24(32)19-36-27(22)20-37(17-8-7-15-35-29(38)39-30(2,3)4)21-28-26(10-9-16-34-28)31(5,6)23-11-13-25(33)14-12-23/h9-14,16,18-19H,7-8,15,17,20-21H2,1-6H3,(H,35,38)
InChIKeyVSCUKVRAOIDWBI-UHFFFAOYSA-N
MW555.14 g/mol
LogP7.21
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]carbamate

tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]carbamate (PubChem CID 67272647) has the molecular formula C31H40ClFN4O2 and a molecular weight of 555.14 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]carbamate.

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]carbamate
PubChem CID67272647
Molecular FormulaC31H40ClFN4O2
Molecular Weight555.14 g/mol
Exact Mass554.28
IUPAC Nametert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]carbamate
SMILESCc1cc(Cl)cnc1CN(CCCCNC(=O)OC(C)(C)C)Cc1ncccc1C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C31H40ClFN4O2/c1-22-18-24(32)19-36-27(22)20-37(17-8-7-15-35-29(38)39-30(2,3)4)21-28-26(10-9-16-34-28)31(5,6)23-11-13-25(33)14-12-23/h9-14,16,18-19H,7-8,15,17,20-21H2,1-6H3,(H,35,38)
InChIKeyVSCUKVRAOIDWBI-UHFFFAOYSA-N
XLogP7.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.14
LogP ≤ 57.21
H-Bond Donors ≤ 51
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]carbamate?
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]carbamate (CID 67272647) is tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]carbamate.
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]carbamate?
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]carbamate is Cc1cc(Cl)cnc1CN(CCCCNC(=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]carbamate?
The InChIKey is VSCUKVRAOIDWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN4O2/c1-22-18-24(32)19-36-27(22)20-37(17-8-7-15-35-29(38)39-30(2,3)4)21-28-26(10-9-16-34-28)31(5,6)23-11-13-25(33)14-12-23/h9-14,16,18-19H,7-8,15,17,20-21H2,1-6H3,(H,35,38).
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]carbamate?
tert-butyl N-[4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]butyl]carbamate has a molecular weight of 555.14 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 67272647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).