2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid

C25H23F4N3O4 — CID 158415564

IUPAC2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C25H23F4N3O4/c26-23-20(10-5-16-1-3-17(4-2-16)13-22(33)34)30-15-31-24(23)32-11-12-35-14-21(32)18-6-8-19(9-7-18)36-25(27,28)29/h1-4,6-9,15,21H,5,10-14H2,(H,33,34)
InChIKeyGZVSMSYQOPHWKS-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.50
Rot. Bonds8

About 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid

2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid (PubChem CID 158415564) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid
PubChem CID158415564
Molecular FormulaC25H23F4N3O4
Molecular Weight505.47 g/mol
Exact Mass505.16
IUPAC Name2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C25H23F4N3O4/c26-23-20(10-5-16-1-3-17(4-2-16)13-22(33)34)30-15-31-24(23)32-11-12-35-14-21(32)18-6-8-19(9-7-18)36-25(27,28)29/h1-4,6-9,15,21H,5,10-14H2,(H,33,34)
InChIKeyGZVSMSYQOPHWKS-UHFFFAOYSA-N
XLogP4.50
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid with MolForge

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Related Compounds

Bay-73-1449
CID 11743147
2-(4-(2-Fluoro-4-methoxyphenyl)-6-methyl-2-(piperidin-1-yl)pyrimidin-5-yl)pentanoic acid
CID 50995733
(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid
CID 10002628
(2S)-2-[[6-[4-[(4-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 10026419
(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 10072096
(2S)-2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 10366123
(2S)-2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10386678
(2S)-3-(4-fluorophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
CID 10388677
(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 10388732
(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 10388733
(2S)-2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 10433504
(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 10456086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid (CID 158415564) is 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)cc1.
What is the InChIKey of 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is GZVSMSYQOPHWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c26-23-20(10-5-16-1-3-17(4-2-16)13-22(33)34)30-15-31-24(23)32-11-12-35-14-21(32)18-6-8-19(9-7-18)36-25(27,28)29/h1-4,6-9,15,21H,5,10-14H2,(H,33,34).
What are the key properties of 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 505.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 158415564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).