(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

C30H33F4N3O2 — CID 59438580

IUPAC(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C4=CC(=O)CC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F4N3O2/c1-18-12-22(14-23(13-18)30(32,33)34)19(2)35(3)29(39)37-11-10-21-16-36(25-8-9-26(38)15-25)17-27(21)28(37)20-4-6-24(31)7-5-20/h4-7,12-15,19,21,27-28H,8-11,16-17H2,1-3H3/t19?,21-,27?,28+/m1/s1
InChIKeyPTXPSFYDVRTHPS-ZEHULDJRSA-N
MW543.61 g/mol
LogP6.51
Rot. Bonds4

About (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 59438580) has the molecular formula C30H33F4N3O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID59438580
Molecular FormulaC30H33F4N3O2
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Name(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C4=CC(=O)CC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F4N3O2/c1-18-12-22(14-23(13-18)30(32,33)34)19(2)35(3)29(39)37-11-10-21-16-36(25-8-9-26(38)15-25)17-27(21)28(37)20-4-6-24(31)7-5-20/h4-7,12-15,19,21,27-28H,8-11,16-17H2,1-3H3/t19?,21-,27?,28+/m1/s1
InChIKeyPTXPSFYDVRTHPS-ZEHULDJRSA-N
XLogP6.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (CID 59438580) is (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is Cc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C4=CC(=O)CC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is PTXPSFYDVRTHPS-ZEHULDJRSA-N. The full InChI is InChI=1S/C30H33F4N3O2/c1-18-12-22(14-23(13-18)30(32,33)34)19(2)35(3)29(39)37-11-10-21-16-36(25-8-9-26(38)15-25)17-27(21)28(37)20-4-6-24(31)7-5-20/h4-7,12-15,19,21,27-28H,8-11,16-17H2,1-3H3/t19?,21-,27?,28+/m1/s1.
What are the key properties of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(3-oxocyclopenten-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 59438580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).