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

C32H40ClFN4O2 — CID 67272320

IUPACtert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40ClFN4O2/c1-22-18-24(33)19-36-28(22)20-38(26-13-16-37(17-14-26)30(39)40-31(2,3)4)21-29-27(8-7-15-35-29)32(5,6)23-9-11-25(34)12-10-23/h7-12,15,18-19,26H,13-14,16-17,20-21H2,1-6H3
InChIKeyNYSMJELBLVQDKU-UHFFFAOYSA-N
MW567.15 g/mol
LogP7.31
Rot. Bonds7

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

tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 67272320) 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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID67272320
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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40ClFN4O2/c1-22-18-24(33)19-36-28(22)20-38(26-13-16-37(17-14-26)30(39)40-31(2,3)4)21-29-27(8-7-15-35-29)32(5,6)23-9-11-25(34)12-10-23/h7-12,15,18-19,26H,13-14,16-17,20-21H2,1-6H3
InChIKeyNYSMJELBLVQDKU-UHFFFAOYSA-N
XLogP7.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 57.31
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)propan-2-yl]-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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 67272320) is tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-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)propan-2-yl]-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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is Cc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is NYSMJELBLVQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-22-18-24(33)19-36-28(22)20-38(26-13-16-37(17-14-26)30(39)40-31(2,3)4)21-29-27(8-7-15-35-29)32(5,6)23-9-11-25(34)12-10-23/h7-12,15,18-19,26H,13-14,16-17,20-21H2,1-6H3.
What are the key properties of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 7.31, 7 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)propan-2-yl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67272320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).