ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate

C32H31F3N2O4 — CID 69037604

IUPACethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OCCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c2ccccc2c1
InChIInChI=1S/C32H31F3N2O4/c1-4-39-30(38)31(2,3)41-25-17-22-7-5-6-8-26(22)27(18-25)40-16-15-23-19-36-29(37-28(23)20-9-10-20)21-11-13-24(14-12-21)32(33,34)35/h5-8,11-14,17-20H,4,9-10,15-16H2,1-3H3
InChIKeyDSFXNOQLVYWROW-UHFFFAOYSA-N
MW564.60 g/mol
LogP7.53
Rot. Bonds10

About ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate

ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate (PubChem CID 69037604) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate
PubChem CID69037604
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Nameethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(OCCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c2ccccc2c1
InChIInChI=1S/C32H31F3N2O4/c1-4-39-30(38)31(2,3)41-25-17-22-7-5-6-8-26(22)27(18-25)40-16-15-23-19-36-29(37-28(23)20-9-10-20)21-11-13-24(14-12-21)32(33,34)35/h5-8,11-14,17-20H,4,9-10,15-16H2,1-3H3
InChIKeyDSFXNOQLVYWROW-UHFFFAOYSA-N
XLogP7.53
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]naphthalen-2-yl]oxypropanoic acid
CID 69036506
2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanol
CID 22250819
ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 67072512
ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
CID 67072458
2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-N-methylacetamide
CID 141113132
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11628064
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11598947
5-methyl-4-(2-naphthalen-1-yloxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 151600448
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 150642021
ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
CID 10164953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate (CID 69037604) is ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cc(OCCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)c2ccccc2c1.
What is the InChIKey of ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate?
The InChIKey is DSFXNOQLVYWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-4-39-30(38)31(2,3)41-25-17-22-7-5-6-8-26(22)27(18-25)40-16-15-23-19-36-29(37-28(23)20-9-10-20)21-11-13-24(14-12-21)32(33,34)35/h5-8,11-14,17-20H,4,9-10,15-16H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate?
ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate has a molecular weight of 564.60 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 69037604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).