2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid

C25H21F4N3O4 — CID 25106236

IUPAC2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1(c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)cc2F)CCC1
InChIInChI=1S/C25H21F4N3O4/c26-20-11-15(5-7-19(20)24(9-2-10-24)36-14-22(33)34)16-6-8-21(30-13-16)32-23(35)31-18-4-1-3-17(12-18)25(27,28)29/h1,3-8,11-13H,2,9-10,14H2,(H,33,34)(H2,30,31,32,35)
InChIKeyHAIOLVJDNAAOSS-UHFFFAOYSA-N
MW503.45 g/mol
LogP6.03
Rot. Bonds7

About 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid

2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 25106236) has the molecular formula C25H21F4N3O4 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID25106236
Molecular FormulaC25H21F4N3O4
Molecular Weight503.45 g/mol
Exact Mass503.15
IUPAC Name2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1(c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)cc2F)CCC1
InChIInChI=1S/C25H21F4N3O4/c26-20-11-15(5-7-19(20)24(9-2-10-24)36-14-22(33)34)16-6-8-21(30-13-16)32-23(35)31-18-4-1-3-17(12-18)25(27,28)29/h1,3-8,11-13H,2,9-10,14H2,(H,33,34)(H2,30,31,32,35)
InChIKeyHAIOLVJDNAAOSS-UHFFFAOYSA-N
XLogP6.03
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321
2,6-dichloro-N-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
CID 13242668
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69239536
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71782220
1-[4-[7-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68621756
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68621884
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid (CID 25106236) is 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid is O=C(O)COC1(c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)cc2F)CCC1.
What is the InChIKey of 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is HAIOLVJDNAAOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O4/c26-20-11-15(5-7-19(20)24(9-2-10-24)36-14-22(33)34)16-6-8-21(30-13-16)32-23(35)31-18-4-1-3-17(12-18)25(27,28)29/h1,3-8,11-13H,2,9-10,14H2,(H,33,34)(H2,30,31,32,35).
What are the key properties of 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 503.45 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 25106236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).