2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid

C24H22F4N4O4 — CID 58428491

IUPAC2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(CC(=O)c3oc(Nc4ccccc4F)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H22F4N4O4/c25-16-3-1-2-4-17(16)30-23-31-22(24(26,27)28)21(36-23)18(33)11-15-5-6-19(29-13-15)32-9-7-14(8-10-32)12-20(34)35/h1-6,13-14H,7-12H2,(H,30,31)(H,34,35)
InChIKeyVBACRWQOGTZTRB-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.09
Rot. Bonds8

About 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 58428491) has the molecular formula C24H22F4N4O4 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid
PubChem CID58428491
Molecular FormulaC24H22F4N4O4
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(CC(=O)c3oc(Nc4ccccc4F)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H22F4N4O4/c25-16-3-1-2-4-17(16)30-23-31-22(24(26,27)28)21(36-23)18(33)11-15-5-6-19(29-13-15)32-9-7-14(8-10-32)12-20(34)35/h1-6,13-14H,7-12H2,(H,30,31)(H,34,35)
InChIKeyVBACRWQOGTZTRB-UHFFFAOYSA-N
XLogP5.09
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]ethanone
CID 58428755
2,6-difluoro-N-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzamide
CID 58428550
1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58428897
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428616
1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 58428853
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428771
2-cyclopentyl-1-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 58428512
1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428640
3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 58431614
1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 58429069
2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429134
2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429150

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid (CID 58428491) is 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc(CC(=O)c3oc(Nc4ccccc4F)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid?
The InChIKey is VBACRWQOGTZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O4/c25-16-3-1-2-4-17(16)30-23-31-22(24(26,27)28)21(36-23)18(33)11-15-5-6-19(29-13-15)32-9-7-14(8-10-32)12-20(34)35/h1-6,13-14H,7-12H2,(H,30,31)(H,34,35).
What are the key properties of 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid?
2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 506.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-[2-(2-fluoroanilino)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58428491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).