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

C25H26ClFN4O2 — CID 72737425

IUPAC1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cc(F)cn2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClFN4O2/c26-21-3-1-19(2-4-21)16-31-17-22(27)15-23(31)25(33)30-13-8-20(9-14-30)24(32)29-12-7-18-5-10-28-11-6-18/h1-6,10-11,15,17,20H,7-9,12-14,16H2,(H,29,32)
InChIKeyCKPIZHBIHKMYHG-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.93
Rot. Bonds7

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

1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (PubChem CID 72737425) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
PubChem CID72737425
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cc(F)cn2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClFN4O2/c26-21-3-1-19(2-4-21)16-31-17-22(27)15-23(31)25(33)30-13-8-20(9-14-30)24(32)29-12-7-18-5-10-28-11-6-18/h1-6,10-11,15,17,20H,7-9,12-14,16H2,(H,29,32)
InChIKeyCKPIZHBIHKMYHG-UHFFFAOYSA-N
XLogP3.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (CID 72737425) is 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc(F)cn2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The InChIKey is CKPIZHBIHKMYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-21-3-1-19(2-4-21)16-31-17-22(27)15-23(31)25(33)30-13-8-20(9-14-30)24(32)29-12-7-18-5-10-28-11-6-18/h1-6,10-11,15,17,20H,7-9,12-14,16H2,(H,29,32).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 3.93, 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]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 72737425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).