(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine

C30H32F3N7O — CID 18346137

IUPAC(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@@H]2[C@H](N)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H32F3N7O/c1-41-27-13-12-23(40-29(30(31,32)33)35-36-37-40)16-22(27)17-38-18-25-24(34)14-15-39(25)26(19-38)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,24-26,28H,14-15,17-19,34H2,1H3/t24-,25-,26+/m1/s1
InChIKeyGGFSLBSUKALSKO-CYXNTTPDSA-N
MW563.63 g/mol
LogP4.11
Rot. Bonds7

About (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine

(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine (PubChem CID 18346137) has the molecular formula C30H32F3N7O and a molecular weight of 563.63 g/mol. Its IUPAC name is (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound Name(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
PubChem CID18346137
Molecular FormulaC30H32F3N7O
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC Name(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@@H]2[C@H](N)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H32F3N7O/c1-41-27-13-12-23(40-29(30(31,32)33)35-36-37-40)16-22(27)17-38-18-25-24(34)14-15-39(25)26(19-38)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,24-26,28H,14-15,17-19,34H2,1H3/t24-,25-,26+/m1/s1
InChIKeyGGFSLBSUKALSKO-CYXNTTPDSA-N
XLogP4.11
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The IUPAC name of (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine (CID 18346137) is (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The canonical SMILES for (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@@H]2[C@H](N)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
The InChIKey is GGFSLBSUKALSKO-CYXNTTPDSA-N. The full InChI is InChI=1S/C30H32F3N7O/c1-41-27-13-12-23(40-29(30(31,32)33)35-36-37-40)16-22(27)17-38-18-25-24(34)14-15-39(25)26(19-38)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,24-26,28H,14-15,17-19,34H2,1H3/t24-,25-,26+/m1/s1.
What are the key properties of (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine?
(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine has a molecular weight of 563.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 18346137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).