N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide

C27H33Cl2N3O2 — CID 72704246

IUPACN-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CC3)c2)CC1
InChIInChI=1S/C27H33Cl2N3O2/c1-26(2,3)31-24(33)19-9-13-32(14-10-19)17-18-5-4-6-21(15-18)30-25(34)27(11-12-27)22-8-7-20(28)16-23(22)29/h4-8,15-16,19H,9-14,17H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyZLBXRVQBCDYCII-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.79
Rot. Bonds6

About N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 72704246) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID72704246
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC NameN-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CC3)c2)CC1
InChIInChI=1S/C27H33Cl2N3O2/c1-26(2,3)31-24(33)19-9-13-32(14-10-19)17-18-5-4-6-21(15-18)30-25(34)27(11-12-27)22-8-7-20(28)16-23(22)29/h4-8,15-16,19H,9-14,17H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyZLBXRVQBCDYCII-UHFFFAOYSA-N
XLogP5.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.79
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-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 72704246) is N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C3(c4ccc(Cl)cc4Cl)CC3)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is ZLBXRVQBCDYCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c1-26(2,3)31-24(33)19-9-13-32(14-10-19)17-18-5-4-6-21(15-18)30-25(34)27(11-12-27)22-8-7-20(28)16-23(22)29/h4-8,15-16,19H,9-14,17H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 5.79, 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-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 72704246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).