1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone

C30H27F7N2O — CID 59438634

IUPAC1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1
InChIInChI=1S/C30H27F7N2O/c31-25-8-6-21(7-9-25)28-26-18-38(16-19-4-2-1-3-5-19)17-22(26)10-11-39(28)27(40)14-20-12-23(29(32,33)34)15-24(13-20)30(35,36)37/h1-9,12-13,15,22,26,28H,10-11,14,16-18H2/t22-,26?,28?/m1/s1
InChIKeyZRZZHYGSNPYCKJ-MILJFOEMSA-N
MW564.55 g/mol
LogP7.13
Rot. Bonds5

About 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone

1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone (PubChem CID 59438634) has the molecular formula C30H27F7N2O and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
PubChem CID59438634
Molecular FormulaC30H27F7N2O
Molecular Weight564.55 g/mol
Exact Mass564.20
IUPAC Name1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1
InChIInChI=1S/C30H27F7N2O/c31-25-8-6-21(7-9-25)28-26-18-38(16-19-4-2-1-3-5-19)17-22(26)10-11-39(28)27(40)14-20-12-23(29(32,33)34)15-24(13-20)30(35,36)37/h1-9,12-13,15,22,26,28H,10-11,14,16-18H2/t22-,26?,28?/m1/s1
InChIKeyZRZZHYGSNPYCKJ-MILJFOEMSA-N
XLogP7.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone (CID 59438634) is 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1.
What is the InChIKey of 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZRZZHYGSNPYCKJ-MILJFOEMSA-N. The full InChI is InChI=1S/C30H27F7N2O/c31-25-8-6-21(7-9-25)28-26-18-38(16-19-4-2-1-3-5-19)17-22(26)10-11-39(28)27(40)14-20-12-23(29(32,33)34)15-24(13-20)30(35,36)37/h1-9,12-13,15,22,26,28H,10-11,14,16-18H2/t22-,26?,28?/m1/s1.
What are the key properties of 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone has a molecular weight of 564.55 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59438634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).