(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C28H28ClF3N2 — CID 70019672

IUPAC(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1ccc(Cl)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCC[C@H]3C2)c1
InChIInChI=1S/C28H28ClF3N2/c29-25-14-13-23(28(30,31)32)16-22(25)17-33-18-24-12-7-15-34(24)26(19-33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,24,26-27H,7,12,15,17-19H2/t24-,26?/m0/s1
InChIKeyJZDYFUUAGQTDAH-QSAPEBAKSA-N
MW484.99 g/mol
LogP6.84
Rot. Bonds5

About (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 70019672) has the molecular formula C28H28ClF3N2 and a molecular weight of 484.99 g/mol. Its IUPAC name is (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID70019672
Molecular FormulaC28H28ClF3N2
Molecular Weight484.99 g/mol
Exact Mass484.19
IUPAC Name(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1ccc(Cl)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCC[C@H]3C2)c1
InChIInChI=1S/C28H28ClF3N2/c29-25-14-13-23(28(30,31)32)16-22(25)17-33-18-24-12-7-15-34(24)26(19-33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,24,26-27H,7,12,15,17-19H2/t24-,26?/m0/s1
InChIKeyJZDYFUUAGQTDAH-QSAPEBAKSA-N
XLogP6.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (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) is (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)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-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is FC(F)(F)c1ccc(Cl)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCC[C@H]3C2)c1.
What is the InChIKey of (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is JZDYFUUAGQTDAH-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H28ClF3N2/c29-25-14-13-23(28(30,31)32)16-22(25)17-33-18-24-12-7-15-34(24)26(19-33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,24,26-27H,7,12,15,17-19H2/t24-,26?/m0/s1.
What are the key properties of (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 484.99 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 70019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).