5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C19H27F2N3 — CID 151883955

IUPAC5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)c1cc(N2CCCCC2)ccc1CN1CC2CNCC2C1
InChIInChI=1S/C19H27F2N3/c20-19(21)18-8-17(24-6-2-1-3-7-24)5-4-14(18)11-23-12-15-9-22-10-16(15)13-23/h4-5,8,15-16,19,22H,1-3,6-7,9-13H2
InChIKeySPHQLVISMHIDJO-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.27
Rot. Bonds4

About 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 151883955) has the molecular formula C19H27F2N3 and a molecular weight of 335.44 g/mol. Its IUPAC name is 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID151883955
Molecular FormulaC19H27F2N3
Molecular Weight335.44 g/mol
Exact Mass335.22
IUPAC Name5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)c1cc(N2CCCCC2)ccc1CN1CC2CNCC2C1
InChIInChI=1S/C19H27F2N3/c20-19(21)18-8-17(24-6-2-1-3-7-24)5-4-14(18)11-23-12-15-9-22-10-16(15)13-23/h4-5,8,15-16,19,22H,1-3,6-7,9-13H2
InChIKeySPHQLVISMHIDJO-UHFFFAOYSA-N
XLogP3.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine
CID 159698981
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042242
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660891
(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042179
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
[4-(azocan-1-yl)-2-fluorophenyl]methanamine
CID 115366666

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 151883955) is 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)c1cc(N2CCCCC2)ccc1CN1CC2CNCC2C1.
What is the InChIKey of 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SPHQLVISMHIDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3/c20-19(21)18-8-17(24-6-2-1-3-7-24)5-4-14(18)11-23-12-15-9-22-10-16(15)13-23/h4-5,8,15-16,19,22H,1-3,6-7,9-13H2.
What are the key properties of 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 335.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 151883955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).