tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate

C32H40ClFN4O2 — CID 68886438

IUPACtert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1CC(C)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40ClFN4O2/c1-22(24-8-10-27(34)11-9-24)17-25-7-6-14-35-30(25)21-38(20-29-23(2)18-26(33)19-36-29)28-12-15-37(16-13-28)31(39)40-32(3,4)5/h6-11,14,18-19,22,28H,12-13,15-17,20-21H2,1-5H3
InChIKeyDDXYWVZJRULJCN-UHFFFAOYSA-N
MW567.15 g/mol
LogP7.33
Rot. Bonds8

About tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 68886438) has the molecular formula C32H40ClFN4O2 and a molecular weight of 567.15 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID68886438
Molecular FormulaC32H40ClFN4O2
Molecular Weight567.15 g/mol
Exact Mass566.28
IUPAC Nametert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1CC(C)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40ClFN4O2/c1-22(24-8-10-27(34)11-9-24)17-25-7-6-14-35-30(25)21-38(20-29-23(2)18-26(33)19-36-29)28-12-15-37(16-13-28)31(39)40-32(3,4)5/h6-11,14,18-19,22,28H,12-13,15-17,20-21H2,1-5H3
InChIKeyDDXYWVZJRULJCN-UHFFFAOYSA-N
XLogP7.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 68886438) is tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is Cc1cc(Cl)cnc1CN(Cc1ncccc1CC(C)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is DDXYWVZJRULJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-22(24-8-10-27(34)11-9-24)17-25-7-6-14-35-30(25)21-38(20-29-23(2)18-26(33)19-36-29)28-12-15-37(16-13-28)31(39)40-32(3,4)5/h6-11,14,18-19,22,28H,12-13,15-17,20-21H2,1-5H3.
What are the key properties of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68886438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).