1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide

C25H23F2N3O3 — CID 112830739

IUPAC1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N3O3/c26-25(27)33-22-6-2-1-4-20(22)24(32)30-15-3-5-21(30)23(31)29-19-9-7-17(8-10-19)16-18-11-13-28-14-12-18/h1-2,4,6-14,21,25H,3,5,15-16H2,(H,29,31)
InChIKeyHETDOZSWKVRWTE-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.52
Rot. Bonds7

About 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide

1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 112830739) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID112830739
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N3O3/c26-25(27)33-22-6-2-1-4-20(22)24(32)30-15-3-5-21(30)23(31)29-19-9-7-17(8-10-19)16-18-11-13-28-14-12-18/h1-2,4,6-14,21,25H,3,5,15-16H2,(H,29,31)
InChIKeyHETDOZSWKVRWTE-UHFFFAOYSA-N
XLogP4.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
1-[2-(difluoromethoxy)benzoyl]-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 120830326
1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119432169
N-[(2S)-1-aminopropan-2-yl]-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 120507145
N-(3-cyclopentylpropyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 78883609
N-(4-aminocyclohexyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119477060
1-[2-(difluoromethoxy)benzoyl]-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120575970
1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 112845554
1-benzoyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 138995698
1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 138992339
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
1-[2-(difluoromethoxy)benzoyl]-N-[2-(1H-indol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138999726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide (CID 112830739) is 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCCN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HETDOZSWKVRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c26-25(27)33-22-6-2-1-4-20(22)24(32)30-15-3-5-21(30)23(31)29-19-9-7-17(8-10-19)16-18-11-13-28-14-12-18/h1-2,4,6-14,21,25H,3,5,15-16H2,(H,29,31).
What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 112830739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).