1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

C25H27ClN4O2 — CID 66571568

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN4O2/c26-22-5-3-20(4-6-22)18-30-15-1-2-23(30)25(32)29-16-10-21(11-17-29)24(31)28-14-9-19-7-12-27-13-8-19/h1-8,12-13,15,21H,9-11,14,16-18H2,(H,28,31)
InChIKeyJFEPDCPCLWYRAD-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.80
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (PubChem CID 66571568) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
PubChem CID66571568
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN4O2/c26-22-5-3-20(4-6-22)18-30-15-1-2-23(30)25(32)29-16-10-21(11-17-29)24(31)28-14-9-19-7-12-27-13-8-19/h1-8,12-13,15,21H,9-11,14,16-18H2,(H,28,31)
InChIKeyJFEPDCPCLWYRAD-UHFFFAOYSA-N
XLogP3.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (CID 66571568) is 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is O=C(NCCc1ccncc1)C1CCN(C(=O)c2cccn2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The InChIKey is JFEPDCPCLWYRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c26-22-5-3-20(4-6-22)18-30-15-1-2-23(30)25(32)29-16-10-21(11-17-29)24(31)28-14-9-19-7-12-27-13-8-19/h1-8,12-13,15,21H,9-11,14,16-18H2,(H,28,31).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 66571568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).