N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide

C26H29ClN4O — CID 46948321

IUPACN-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O/c27-23-10-8-21(9-11-23)25(24-19-28-14-15-29-24)30-26(32)22-12-17-31(18-13-22)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,14-15,19,22,25H,4,7,12-13,16-18H2,(H,30,32)
InChIKeyDSPLUNIJUHDDJM-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.68
Rot. Bonds8

About N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide

N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 46948321) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID46948321
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC NameN-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O/c27-23-10-8-21(9-11-23)25(24-19-28-14-15-29-24)30-26(32)22-12-17-31(18-13-22)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,14-15,19,22,25H,4,7,12-13,16-18H2,(H,30,32)
InChIKeyDSPLUNIJUHDDJM-UHFFFAOYSA-N
XLogP4.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide (CID 46948321) is N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide is O=C(NC(c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is DSPLUNIJUHDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c27-23-10-8-21(9-11-23)25(24-19-28-14-15-29-24)30-26(32)22-12-17-31(18-13-22)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,14-15,19,22,25H,4,7,12-13,16-18H2,(H,30,32).
What are the key properties of N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 449.00 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-1-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 46948321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).