N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

C13H15F2N3O — CID 66211808

IUPACN-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CC2CNCC2C1
InChIInChI=1S/C13H15F2N3O/c14-10-1-2-12(11(15)3-10)17-13(19)18-6-8-4-16-5-9(8)7-18/h1-3,8-9,16H,4-7H2,(H,17,19)
InChIKeyBCKMBEIZYGQPND-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.65
Rot. Bonds1

About N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 66211808) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID66211808
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CC2CNCC2C1
InChIInChI=1S/C13H15F2N3O/c14-10-1-2-12(11(15)3-10)17-13(19)18-6-8-4-16-5-9(8)7-18/h1-3,8-9,16H,4-7H2,(H,17,19)
InChIKeyBCKMBEIZYGQPND-UHFFFAOYSA-N
XLogP1.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenylpyrrolidine-1-carboxamide
CID 791811
N-(4-fluorophenyl)-N'-(3-pyrrolidin-1-ylpropyl)urea
CID 2059381
2-Phenyl-octahydropyrrolo(3,4-c)pyrrole
CID 12958527
N-(2,4-difluorophenyl)pyrrolidine-1-carboxamide
CID 6469576
cis-1-(3-Fluorophenyl)octahydropyrrolo[3,4-b]pyrrole
CID 44412404
N-(2-fluorophenyl)-N'-isobutylurea
CID 2992314
3-(2,4-Difluorophenyl)-1,1-bis(2-methylpropyl)urea
CID 6468651
US10343992, Example 90
CID 122590752
US10689345, Example 201
CID 122590879
US11066365, Example 203
CID 122590895
US11130748, Example 45
CID 129247004
N'-(2-fluorophenyl)-N,N-diisobutylurea
CID 2242068

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (CID 66211808) is N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1ccc(F)cc1F)N1CC2CNCC2C1.
What is the InChIKey of N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is BCKMBEIZYGQPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-10-1-2-12(11(15)3-10)17-13(19)18-6-8-4-16-5-9(8)7-18/h1-3,8-9,16H,4-7H2,(H,17,19).
What are the key properties of N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 66211808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).