6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

C25H29F3N2O — CID 18705861

IUPAC6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
SMILESCCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C25H29F3N2O/c1-3-9-29(10-4-2)22-12-18-11-20-16-30(24(31)23(20)14-19(18)13-22)15-17-5-7-21(8-6-17)25(26,27)28/h5-8,11,14,22H,3-4,9-10,12-13,15-16H2,1-2H3
InChIKeyLALXTYFIBCTXCL-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.45
Rot. Bonds7

About 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one (PubChem CID 18705861) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one.

Molecular Properties

Compound Name6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
PubChem CID18705861
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
SMILESCCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C25H29F3N2O/c1-3-9-29(10-4-2)22-12-18-11-20-16-30(24(31)23(20)14-19(18)13-22)15-17-5-7-21(8-6-17)25(26,27)28/h5-8,11,14,22H,3-4,9-10,12-13,15-16H2,1-2H3
InChIKeyLALXTYFIBCTXCL-UHFFFAOYSA-N
XLogP5.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The IUPAC name of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one (CID 18705861) is 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one.
What is the SMILES notation for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The canonical SMILES for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one is CCCN(CCC)C1Cc2cc3c(cc2C1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C3.
What is the InChIKey of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The InChIKey is LALXTYFIBCTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-3-9-29(10-4-2)22-12-18-11-20-16-30(24(31)23(20)14-19(18)13-22)15-17-5-7-21(8-6-17)25(26,27)28/h5-8,11,14,22H,3-4,9-10,12-13,15-16H2,1-2H3.
What are the key properties of 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one has a molecular weight of 430.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dipropylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one is sourced from PubChem (CID 18705861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).