1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H19ClF3N3O3 — CID 70368658

IUPAC1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(N1CN(C(c2ccccc2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C23H19ClF3N3O3/c1-14(23(25,26)27)28-13-30(29-11-10-18(31)21(32)20(29)22(28)33)19(15-6-3-2-4-7-15)16-8-5-9-17(24)12-16/h2-12,14,19,32H,13H2,1H3
InChIKeyHLCKVFJRGDPKRO-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.30
Rot. Bonds4

About 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368658) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368658
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(N1CN(C(c2ccccc2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C23H19ClF3N3O3/c1-14(23(25,26)27)28-13-30(29-11-10-18(31)21(32)20(29)22(28)33)19(15-6-3-2-4-7-15)16-8-5-9-17(24)12-16/h2-12,14,19,32H,13H2,1H3
InChIKeyHLCKVFJRGDPKRO-UHFFFAOYSA-N
XLogP4.30
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368658) is 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(N1CN(C(c2ccccc2)c2cccc(Cl)c2)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is HLCKVFJRGDPKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-14(23(25,26)27)28-13-30(29-11-10-18(31)21(32)20(29)22(28)33)19(15-6-3-2-4-7-15)16-8-5-9-17(24)12-16/h2-12,14,19,32H,13H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 477.87 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-(1,1,1-trifluoropropan-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).