(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C28H30F2N2O — CID 70019584

IUPAC(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)Oc1ccccc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1
InChIInChI=1S/C28H30F2N2O/c29-28(30)33-26-16-8-7-14-23(26)18-31-19-24-15-9-17-32(24)25(20-31)27(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-14,16,24-25,27-28H,9,15,17-20H2/t24-,25?/m0/s1
InChIKeyRTKUPOHRBXOSPA-SKCDSABHSA-N
MW448.56 g/mol
LogP5.77
Rot. Bonds7

About (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 70019584) has the molecular formula C28H30F2N2O and a molecular weight of 448.56 g/mol. Its IUPAC name is (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID70019584
Molecular FormulaC28H30F2N2O
Molecular Weight448.56 g/mol
Exact Mass448.23
IUPAC Name(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)Oc1ccccc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1
InChIInChI=1S/C28H30F2N2O/c29-28(30)33-26-16-8-7-14-23(26)18-31-19-24-15-9-17-32(24)25(20-31)27(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-14,16,24-25,27-28H,9,15,17-20H2/t24-,25?/m0/s1
InChIKeyRTKUPOHRBXOSPA-SKCDSABHSA-N
XLogP5.77
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674931
(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 70019734
(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019672
(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019386
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
2-[1-cyclopentyl-4-[[2-(difluoromethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45240114
[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909783
1-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine
CID 61206348
4-benzhydryl-2-[[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674807
1-[[2-(difluoromethoxy)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56822095
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646

Frequently Asked Questions

What is the IUPAC name of (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 70019584) is (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is FC(F)Oc1ccccc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1.
What is the InChIKey of (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RTKUPOHRBXOSPA-SKCDSABHSA-N. The full InChI is InChI=1S/C28H30F2N2O/c29-28(30)33-26-16-8-7-14-23(26)18-31-19-24-15-9-17-32(24)25(20-31)27(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-14,16,24-25,27-28H,9,15,17-20H2/t24-,25?/m0/s1.
What are the key properties of (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 448.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 70019584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).