2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

C25H25ClF4N4O4 — CID 166517701

IUPAC2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(OC(C)C(F)(F)F)c3c(c2)C(F)C(OC)N=C3Cl)c1=O
InChIInChI=1S/C25H25ClF4N4O4/c1-4-33-19(13-37-12-15-8-6-5-7-9-15)32-34(24(33)35)16-10-17-20(22(26)31-23(36-3)21(17)27)18(11-16)38-14(2)25(28,29)30/h5-11,14,21,23H,4,12-13H2,1-3H3
InChIKeyBOJPRSJMFYXCJG-UHFFFAOYSA-N
MW556.94 g/mol
LogP5.08
Rot. Bonds9

About 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one

2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 166517701) has the molecular formula C25H25ClF4N4O4 and a molecular weight of 556.94 g/mol. Its IUPAC name is 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
PubChem CID166517701
Molecular FormulaC25H25ClF4N4O4
Molecular Weight556.94 g/mol
Exact Mass556.15
IUPAC Name2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(OC(C)C(F)(F)F)c3c(c2)C(F)C(OC)N=C3Cl)c1=O
InChIInChI=1S/C25H25ClF4N4O4/c1-4-33-19(13-37-12-15-8-6-5-7-9-15)32-34(24(33)35)16-10-17-20(22(26)31-23(36-3)21(17)27)18(11-16)38-14(2)25(28,29)30/h5-11,14,21,23H,4,12-13H2,1-3H3
InChIKeyBOJPRSJMFYXCJG-UHFFFAOYSA-N
XLogP5.08
TPSA79.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 166517701) is 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2cc(OC(C)C(F)(F)F)c3c(c2)C(F)C(OC)N=C3Cl)c1=O.
What is the InChIKey of 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
The InChIKey is BOJPRSJMFYXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O4/c1-4-33-19(13-37-12-15-8-6-5-7-9-15)32-34(24(33)35)16-10-17-20(22(26)31-23(36-3)21(17)27)18(11-16)38-14(2)25(28,29)30/h5-11,14,21,23H,4,12-13H2,1-3H3.
What are the key properties of 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?
2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 556.94 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-4-fluoro-3-methoxy-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166517701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).