N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide

C29H39N3O4S — CID 10142994

IUPACN-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(NC(=O)C2CC2)c2ccccc2)CC1
InChIInChI=1S/C29H39N3O4S/c1-3-32(28(33)21-22-9-13-26(14-10-22)37(2,35)36)25-15-18-31(19-16-25)20-17-27(23-7-5-4-6-8-23)30-29(34)24-11-12-24/h4-10,13-14,24-25,27H,3,11-12,15-21H2,1-2H3,(H,30,34)
InChIKeyKHCGPYKKRYSOKJ-UHFFFAOYSA-N
MW525.72 g/mol
LogP3.60
Rot. Bonds11

About N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide

N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide (PubChem CID 10142994) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
PubChem CID10142994
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC NameN-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(NC(=O)C2CC2)c2ccccc2)CC1
InChIInChI=1S/C29H39N3O4S/c1-3-32(28(33)21-22-9-13-26(14-10-22)37(2,35)36)25-15-18-31(19-16-25)20-17-27(23-7-5-4-6-8-23)30-29(34)24-11-12-24/h4-10,13-14,24-25,27H,3,11-12,15-21H2,1-2H3,(H,30,34)
InChIKeyKHCGPYKKRYSOKJ-UHFFFAOYSA-N
XLogP3.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide (CID 10142994) is N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(NC(=O)C2CC2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide?
The InChIKey is KHCGPYKKRYSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-3-32(28(33)21-22-9-13-26(14-10-22)37(2,35)36)25-15-18-31(19-16-25)20-17-27(23-7-5-4-6-8-23)30-29(34)24-11-12-24/h4-10,13-14,24-25,27H,3,11-12,15-21H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide?
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide has a molecular weight of 525.72 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide is sourced from PubChem (CID 10142994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).