2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C23H32F3N3O2 — CID 141435284

IUPAC2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCC(CF)C1C2CN(Cc3ccc(N4CCCCC4)cc3C(F)F)CC2CN1C(=O)O
InChIInChI=1S/C23H32F3N3O2/c1-15(10-24)21-20-14-27(12-17(20)13-29(21)23(30)31)11-16-5-6-18(9-19(16)22(25)26)28-7-3-2-4-8-28/h5-6,9,15,17,20-22H,2-4,7-8,10-14H2,1H3,(H,30,31)
InChIKeyBYMKVPLKTATBFG-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.63
Rot. Bonds6

About 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 141435284) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID141435284
Molecular FormulaC23H32F3N3O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCC(CF)C1C2CN(Cc3ccc(N4CCCCC4)cc3C(F)F)CC2CN1C(=O)O
InChIInChI=1S/C23H32F3N3O2/c1-15(10-24)21-20-14-27(12-17(20)13-29(21)23(30)31)11-16-5-6-18(9-19(16)22(25)26)28-7-3-2-4-8-28/h5-6,9,15,17,20-22H,2-4,7-8,10-14H2,1H3,(H,30,31)
InChIKeyBYMKVPLKTATBFG-UHFFFAOYSA-N
XLogP4.63
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.63
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

8-[4-(Trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700717
[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-tert-butylcarbamic acid
CID 66997471
2-[2-(Trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 67016545
[4-[1-(2-Piperidin-1-ylethyl)pyrrolidin-2-yl]phenyl]-(trifluoromethyl)carbamic acid
CID 67713995
(2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylic acid
CID 69434101
(2R,7S)-14-tert-butyl-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),11,13-triene-4-carboxylic acid
CID 69588333
tert-butyl-[(1S)-1-[4-[(1S,4S)-5-(2,2,2-trifluoroacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]carbamic acid
CID 87540639
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90466133
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[(2-methyl-3-piperidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90466275
6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117761480
3-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylic acid
CID 117763653
3-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 117763895

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 141435284) is 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is CC(CF)C1C2CN(Cc3ccc(N4CCCCC4)cc3C(F)F)CC2CN1C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is BYMKVPLKTATBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c1-15(10-24)21-20-14-27(12-17(20)13-29(21)23(30)31)11-16-5-6-18(9-19(16)22(25)26)28-7-3-2-4-8-28/h5-6,9,15,17,20-22H,2-4,7-8,10-14H2,1H3,(H,30,31).
What are the key properties of 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethyl)-4-piperidin-1-ylphenyl]methyl]-4-(1-fluoropropan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 141435284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).