N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide

C27H36ClN3O2 — CID 72703843

IUPACN-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H36ClN3O2/c1-26(2,3)30-24(32)20-13-15-31(16-14-20)18-19-7-6-8-23(17-19)29-25(33)27(4,5)21-9-11-22(28)12-10-21/h6-12,17,20H,13-16,18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyPEWRQYYEODCVSW-UHFFFAOYSA-N
MW470.06 g/mol
LogP5.38
Rot. Bonds6

About N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 72703843) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID72703843
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC NameN-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C27H36ClN3O2/c1-26(2,3)30-24(32)20-13-15-31(16-14-20)18-19-7-6-8-23(17-19)29-25(33)27(4,5)21-9-11-22(28)12-10-21/h6-12,17,20H,13-16,18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyPEWRQYYEODCVSW-UHFFFAOYSA-N
XLogP5.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 72703843) is N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is PEWRQYYEODCVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-26(2,3)30-24(32)20-13-15-31(16-14-20)18-19-7-6-8-23(17-19)29-25(33)27(4,5)21-9-11-22(28)12-10-21/h6-12,17,20H,13-16,18H2,1-5H3,(H,29,33)(H,30,32).
What are the key properties of N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 470.06 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[3-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 72703843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).