ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate

C33H28F4N2O6 — CID 175593059

IUPACethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1Oc1cc(C2CC2)c(-c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccnc(OC)c1
InChIInChI=1S/C33H28F4N2O6/c1-3-43-31(40)18-44-29-14-22(34)10-11-27(29)45-28-17-25(19-4-5-19)24(20-6-8-21(9-7-20)33(35,36)37)16-26(28)32(41)39-23-12-13-38-30(15-23)42-2/h6-17,19H,3-5,18H2,1-2H3,(H,38,39,41)
InChIKeyPJNABPSPBWBAEY-UHFFFAOYSA-N
MW624.59 g/mol
LogP7.78
Rot. Bonds11

About ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate

ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate (PubChem CID 175593059) has the molecular formula C33H28F4N2O6 and a molecular weight of 624.59 g/mol. Its IUPAC name is ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
PubChem CID175593059
Molecular FormulaC33H28F4N2O6
Molecular Weight624.59 g/mol
Exact Mass624.19
IUPAC Nameethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1Oc1cc(C2CC2)c(-c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccnc(OC)c1
InChIInChI=1S/C33H28F4N2O6/c1-3-43-31(40)18-44-29-14-22(34)10-11-27(29)45-28-17-25(19-4-5-19)24(20-6-8-21(9-7-20)33(35,36)37)16-26(28)32(41)39-23-12-13-38-30(15-23)42-2/h6-17,19H,3-5,18H2,1-2H3,(H,38,39,41)
InChIKeyPJNABPSPBWBAEY-UHFFFAOYSA-N
XLogP7.78
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate with MolForge

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Related Compounds

2-[2-(2-amino-2-oxoethoxy)-4-fluorophenoxy]-4-cyclopropyl-N-(2-methoxy-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 163361470
4-cyclopropyl-2-[4-fluoro-2-[(4-methoxyphenyl)methoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 163361307
2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
CID 163361501
2-(4-fluoro-2-methylphenoxy)-N-(2-methoxy-4-pyridinyl)-5-(2-methylprop-1-enyl)-4-(trifluoromethyl)benzamide
CID 163361435
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
5-chloro-2-(2-cyclopentyloxy-4-fluorophenoxy)-N-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 175102230
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
4-cyclopropyl-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243981
4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204175
N-(2-acetyl-4-pyridinyl)-4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
CID 159986391
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate (CID 175593059) is ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate is CCOC(=O)COc1cc(F)ccc1Oc1cc(C2CC2)c(-c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccnc(OC)c1.
What is the InChIKey of ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?
The InChIKey is PJNABPSPBWBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N2O6/c1-3-43-31(40)18-44-29-14-22(34)10-11-27(29)45-28-17-25(19-4-5-19)24(20-6-8-21(9-7-20)33(35,36)37)16-26(28)32(41)39-23-12-13-38-30(15-23)42-2/h6-17,19H,3-5,18H2,1-2H3,(H,38,39,41).
What are the key properties of ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate?
ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate has a molecular weight of 624.59 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate is sourced from PubChem (CID 175593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).