5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid

C25H23F3N4O4 — CID 118307654

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCCC3=O)c(C(=O)O)c2)c1
InChIInChI=1S/C25H23F3N4O4/c1-15-11-17(13-18(12-15)30-24-29-7-6-21(31-24)25(26,27)28)16-4-5-20(19(14-16)23(34)35)36-10-9-32-8-2-3-22(32)33/h4-7,11-14H,2-3,8-10H2,1H3,(H,34,35)(H,29,30,31)
InChIKeyORKVZXMFTZHMSA-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.91
Rot. Bonds8

About 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 118307654) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID118307654
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCCC3=O)c(C(=O)O)c2)c1
InChIInChI=1S/C25H23F3N4O4/c1-15-11-17(13-18(12-15)30-24-29-7-6-21(31-24)25(26,27)28)16-4-5-20(19(14-16)23(34)35)36-10-9-32-8-2-3-22(32)33/h4-7,11-14H,2-3,8-10H2,1H3,(H,34,35)(H,29,30,31)
InChIKeyORKVZXMFTZHMSA-UHFFFAOYSA-N
XLogP4.91
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
3-(5-Pyrimidinyl)-4-[2-(1-pyrrolidinyl)ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72201875
5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167758
5-(1-methylimidazol-4-yl)-2-[1-[(2S)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167812
5-methoxy-N,2-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522545
1-[2-(14,19-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)ethyl]pyrrolidin-2-one
CID 73349840
2-[Di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195152
4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]benzoic acid
CID 134144836
3-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethylamino]benzoic acid
CID 134157542
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164612029
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613495
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164614566

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid (CID 118307654) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCN3CCCC3=O)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is ORKVZXMFTZHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15-11-17(13-18(12-15)30-24-29-7-6-21(31-24)25(26,27)28)16-4-5-20(19(14-16)23(34)35)36-10-9-32-8-2-3-22(32)33/h4-7,11-14H,2-3,8-10H2,1H3,(H,34,35)(H,29,30,31).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 500.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 118307654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).