methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate

C32H27ClF4N4O6 — CID 175345996

IUPACmethyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)ccc(C(=O)OC)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C32H27ClF4N4O6/c1-3-40-25(17-45-16-18-7-5-4-6-8-18)39-41(32(40)43)20-13-19-11-12-38-30(26(19)23(14-20)46-24(15-34)29(36)37)47-28-22(35)10-9-21(27(28)33)31(42)44-2/h4-14,24,29H,3,15-17H2,1-2H3
InChIKeyCKBRIYQAUPTZPM-UHFFFAOYSA-N
MW675.04 g/mol
LogP6.67
Rot. Bonds13

About methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate

methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate (PubChem CID 175345996) has the molecular formula C32H27ClF4N4O6 and a molecular weight of 675.04 g/mol. Its IUPAC name is methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
PubChem CID175345996
Molecular FormulaC32H27ClF4N4O6
Molecular Weight675.04 g/mol
Exact Mass674.16
IUPAC Namemethyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
SMILESCCn1c(COCc2ccccc2)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)ccc(C(=O)OC)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C32H27ClF4N4O6/c1-3-40-25(17-45-16-18-7-5-4-6-8-18)39-41(32(40)43)20-13-19-11-12-38-30(26(19)23(14-20)46-24(15-34)29(36)37)47-28-22(35)10-9-21(27(28)33)31(42)44-2/h4-14,24,29H,3,15-17H2,1-2H3
InChIKeyCKBRIYQAUPTZPM-UHFFFAOYSA-N
XLogP6.67
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.04
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
CID 175345899
4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile
CID 175345902
4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692331
2-[1-[(3-chloro-2-pyridinyl)oxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692357
2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704240
2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704175
4-ethyl-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692404
4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692315
2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 175345883
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
CID 155209779
2-[1-[(3-chloro-2,5-dimethyl-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166517705
4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
CID 166517733

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate (CID 175345996) is methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate is CCn1c(COCc2ccccc2)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)ccc(C(=O)OC)c4Cl)nccc3c2)c1=O.
What is the InChIKey of methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate?
The InChIKey is CKBRIYQAUPTZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF4N4O6/c1-3-40-25(17-45-16-18-7-5-4-6-8-18)39-41(32(40)43)20-13-19-11-12-38-30(26(19)23(14-20)46-24(15-34)29(36)37)47-28-22(35)10-9-21(27(28)33)31(42)44-2/h4-14,24,29H,3,15-17H2,1-2H3.
What are the key properties of methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate?
methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate has a molecular weight of 675.04 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate is sourced from PubChem (CID 175345996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).