1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline

C27H25F3N2 — CID 141279371

IUPAC1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline
SMILESFC(F)(F)c1cccc(-c2cccc3c2N(c2ccc(CN4CCCC4)cc2)CC=C3)c1
InChIInChI=1S/C27H25F3N2/c28-27(29,30)23-9-3-7-22(18-23)25-10-4-6-21-8-5-17-32(26(21)25)24-13-11-20(12-14-24)19-31-15-1-2-16-31/h3-14,18H,1-2,15-17,19H2
InChIKeyVTTBGNWJDJBPAT-UHFFFAOYSA-N
MW434.51 g/mol
LogP7.13
Rot. Bonds4

About 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline

1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline (PubChem CID 141279371) has the molecular formula C27H25F3N2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline.

Molecular Properties

Compound Name1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline
PubChem CID141279371
Molecular FormulaC27H25F3N2
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline
SMILESFC(F)(F)c1cccc(-c2cccc3c2N(c2ccc(CN4CCCC4)cc2)CC=C3)c1
InChIInChI=1S/C27H25F3N2/c28-27(29,30)23-9-3-7-22(18-23)25-10-4-6-21-8-5-17-32(26(21)25)24-13-11-20(12-14-24)19-31-15-1-2-16-31/h3-14,18H,1-2,15-17,19H2
InChIKeyVTTBGNWJDJBPAT-UHFFFAOYSA-N
XLogP7.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
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-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline?
The IUPAC name of 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline (CID 141279371) is 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline.
What is the SMILES notation for 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline?
The canonical SMILES for 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline is FC(F)(F)c1cccc(-c2cccc3c2N(c2ccc(CN4CCCC4)cc2)CC=C3)c1.
What is the InChIKey of 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline?
The InChIKey is VTTBGNWJDJBPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2/c28-27(29,30)23-9-3-7-22(18-23)25-10-4-6-21-8-5-17-32(26(21)25)24-13-11-20(12-14-24)19-31-15-1-2-16-31/h3-14,18H,1-2,15-17,19H2.
What are the key properties of 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline?
1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline has a molecular weight of 434.51 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethyl)phenyl]-2H-quinoline is sourced from PubChem (CID 141279371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).