3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine

C24H18ClF3N4O — CID 73054178

IUPAC3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine
SMILESFC(F)(F)c1ccccc1-c1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1
InChIInChI=1S/C24H18ClF3N4O/c25-17-5-3-4-15(12-17)16-10-11-32(14-16)23-30-20(13-29-31-23)22-9-8-21(33-22)18-6-1-2-7-19(18)24(26,27)28/h1-9,12-13,16H,10-11,14H2
InChIKeyCIKBWOHYDMLXCM-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.46
Rot. Bonds4

About 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine

3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine (PubChem CID 73054178) has the molecular formula C24H18ClF3N4O and a molecular weight of 470.88 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine
PubChem CID73054178
Molecular FormulaC24H18ClF3N4O
Molecular Weight470.88 g/mol
Exact Mass470.11
IUPAC Name3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine
SMILESFC(F)(F)c1ccccc1-c1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1
InChIInChI=1S/C24H18ClF3N4O/c25-17-5-3-4-15(12-17)16-10-11-32(14-16)23-30-20(13-29-31-23)22-9-8-21(33-22)18-6-1-2-7-19(18)24(26,27)28/h1-9,12-13,16H,10-11,14H2
InChIKeyCIKBWOHYDMLXCM-UHFFFAOYSA-N
XLogP6.46
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine?
The IUPAC name of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine (CID 73054178) is 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine.
What is the SMILES notation for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine?
The canonical SMILES for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine is FC(F)(F)c1ccccc1-c1ccc(-c2cnnc(N3CCC(c4cccc(Cl)c4)C3)n2)o1.
What is the InChIKey of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine?
The InChIKey is CIKBWOHYDMLXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O/c25-17-5-3-4-15(12-17)16-10-11-32(14-16)23-30-20(13-29-31-23)22-9-8-21(33-22)18-6-1-2-7-19(18)24(26,27)28/h1-9,12-13,16H,10-11,14H2.
What are the key properties of 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine?
3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine has a molecular weight of 470.88 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,2,4-triazine is sourced from PubChem (CID 73054178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).