5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C27H42FN3 — CID 59295645

IUPAC5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1ccc(N2CCC(N3CC4CN(C5CCCCC5)CC4C3)CC2)c(F)c1
InChIInChI=1S/C27H42FN3/c1-27(2,3)22-9-10-26(25(28)15-22)29-13-11-24(12-14-29)31-18-20-16-30(17-21(20)19-31)23-7-5-4-6-8-23/h9-10,15,20-21,23-24H,4-8,11-14,16-19H2,1-3H3
InChIKeyKZHNQUPWJZFNMA-UHFFFAOYSA-N
MW427.65 g/mol
LogP5.29
Rot. Bonds3

About 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 59295645) has the molecular formula C27H42FN3 and a molecular weight of 427.65 g/mol. Its IUPAC name is 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID59295645
Molecular FormulaC27H42FN3
Molecular Weight427.65 g/mol
Exact Mass427.34
IUPAC Name5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1ccc(N2CCC(N3CC4CN(C5CCCCC5)CC4C3)CC2)c(F)c1
InChIInChI=1S/C27H42FN3/c1-27(2,3)22-9-10-26(25(28)15-22)29-13-11-24(12-14-29)31-18-20-16-30(17-21(20)19-31)23-7-5-4-6-8-23/h9-10,15,20-21,23-24H,4-8,11-14,16-19H2,1-3H3
InChIKeyKZHNQUPWJZFNMA-UHFFFAOYSA-N
XLogP5.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

1-(4-tert-butyl-2-fluorophenyl)-4-pyrrolidin-1-ylpiperidine
CID 59295552
[4-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]piperazin-1-yl]methanamine
CID 149038889
2-cyclopentyl-5-(2-fluoro-4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90191062
1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 155764118
4-[4-(3-ethylazetidin-1-yl)piperidin-1-yl]-3-fluoroaniline
CID 170748965
1-(2-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpyrrolidine
CID 78021133
1-(2-fluoro-4-methylphenyl)-4-(4-methylpiperidin-1-yl)piperidine
CID 90191101
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]methanol
CID 62369446
1-cyclohexyl-4-(2-fluorophenyl)piperazine;propane
CID 143719363
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
1-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperidine
CID 58412701

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 59295645) is 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)c1ccc(N2CCC(N3CC4CN(C5CCCCC5)CC4C3)CC2)c(F)c1.
What is the InChIKey of 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KZHNQUPWJZFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN3/c1-27(2,3)22-9-10-26(25(28)15-22)29-13-11-24(12-14-29)31-18-20-16-30(17-21(20)19-31)23-7-5-4-6-8-23/h9-10,15,20-21,23-24H,4-8,11-14,16-19H2,1-3H3.
What are the key properties of 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 427.65 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butyl-2-fluorophenyl)piperidin-4-yl]-2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 59295645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).