(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C23H28F2N2 — CID 1356088

IUPAC(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1ccc(C(CCCN2CCN3CCC[C@H]3C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28F2N2/c24-20-9-5-18(6-10-20)23(19-7-11-21(25)12-8-19)4-2-13-26-15-16-27-14-1-3-22(27)17-26/h5-12,22-23H,1-4,13-17H2/t22-/m0/s1
InChIKeyIMSNWRMLXLBTEF-QFIPXVFZSA-N
MW370.49 g/mol
LogP4.66
Rot. Bonds6

About (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 1356088) has the molecular formula C23H28F2N2 and a molecular weight of 370.49 g/mol. Its IUPAC name is (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID1356088
Molecular FormulaC23H28F2N2
Molecular Weight370.49 g/mol
Exact Mass370.22
IUPAC Name(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1ccc(C(CCCN2CCN3CCC[C@H]3C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28F2N2/c24-20-9-5-18(6-10-20)23(19-7-11-21(25)12-8-19)4-2-13-26-15-16-27-14-1-3-22(27)17-26/h5-12,22-23H,1-4,13-17H2/t22-/m0/s1
InChIKeyIMSNWRMLXLBTEF-QFIPXVFZSA-N
XLogP4.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4,4-bis(4-fluorophenyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;bis((Z)-but-2-enedioic acid)
CID 5344757
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)propan-1-ol
CID 79916131
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(4-fluorophenyl)butanamide;dihydrochloride
CID 139945202
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
CID 22252291
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-chlorophenyl)-N-methylpropan-1-amine
CID 79933460
4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79933339
2-[2-(2-fluorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930326
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-1-ol
CID 103737930

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 1356088) is (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Fc1ccc(C(CCCN2CCN3CCC[C@H]3C2)c2ccc(F)cc2)cc1.
What is the InChIKey of (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is IMSNWRMLXLBTEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28F2N2/c24-20-9-5-18(6-10-20)23(19-7-11-21(25)12-8-19)4-2-13-26-15-16-27-14-1-3-22(27)17-26/h5-12,22-23H,1-4,13-17H2/t22-/m0/s1.
What are the key properties of (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 370.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 1356088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).