4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile

C27H23F3N4O — CID 90878006

IUPAC4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)N3CCC(c4ccccc4C(F)(F)F)C3)c3ccccc32)cc1
InChIInChI=1S/C27H23F3N4O/c28-27(29,30)23-6-2-1-5-22(23)20-13-14-32(18-20)26(35)34-16-15-33(24-7-3-4-8-25(24)34)21-11-9-19(17-31)10-12-21/h1-12,20H,13-16,18H2
InChIKeyWWRQVUTWZDJQHP-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.14
Rot. Bonds2

About 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile

4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile (PubChem CID 90878006) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
PubChem CID90878006
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)N3CCC(c4ccccc4C(F)(F)F)C3)c3ccccc32)cc1
InChIInChI=1S/C27H23F3N4O/c28-27(29,30)23-6-2-1-5-22(23)20-13-14-32(18-20)26(35)34-16-15-33(24-7-3-4-8-25(24)34)21-11-9-19(17-31)10-12-21/h1-12,20H,13-16,18H2
InChIKeyWWRQVUTWZDJQHP-UHFFFAOYSA-N
XLogP6.14
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile (CID 90878006) is 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)N3CCC(c4ccccc4C(F)(F)F)C3)c3ccccc32)cc1.
What is the InChIKey of 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
The InChIKey is WWRQVUTWZDJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c28-27(29,30)23-6-2-1-5-22(23)20-13-14-32(18-20)26(35)34-16-15-33(24-7-3-4-8-25(24)34)21-11-9-19(17-31)10-12-21/h1-12,20H,13-16,18H2.
What are the key properties of 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile?
4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile has a molecular weight of 476.50 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzonitrile is sourced from PubChem (CID 90878006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).