4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid

C27H21ClF3N3O7 — CID 135204648

IUPAC4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1
InChIInChI=1S/C27H21ClF3N3O7/c1-39-23-13-34(24(35)11-20(23)19-10-16(28)4-7-18(19)22-12-32-14-40-22)21(8-9-41-27(29,30)31)25(36)33-17-5-2-15(3-6-17)26(37)38/h2-7,10-14,21H,8-9H2,1H3,(H,33,36)(H,37,38)
InChIKeyBNAZVDSXUSMSQR-UHFFFAOYSA-N
MW591.93 g/mol
LogP5.64
Rot. Bonds10

About 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid

4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid (PubChem CID 135204648) has the molecular formula C27H21ClF3N3O7 and a molecular weight of 591.93 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid
PubChem CID135204648
Molecular FormulaC27H21ClF3N3O7
Molecular Weight591.93 g/mol
Exact Mass591.10
IUPAC Name4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid
SMILESCOc1cn(C(CCOC(F)(F)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1
InChIInChI=1S/C27H21ClF3N3O7/c1-39-23-13-34(24(35)11-20(23)19-10-16(28)4-7-18(19)22-12-32-14-40-22)21(8-9-41-27(29,30)31)25(36)33-17-5-2-15(3-6-17)26(37)38/h2-7,10-14,21H,8-9H2,1H3,(H,33,36)(H,37,38)
InChIKeyBNAZVDSXUSMSQR-UHFFFAOYSA-N
XLogP5.64
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.93
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-Chloro-N-(4-(5-oxazolyl)phenyl)benzamide
CID 2739168
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-N-[4-(1,3-oxazol-2-yl)phenyl]butanamide
CID 117622969
US10421742, Example 11
CID 135205451
US10421742, Example 238
CID 135205970
US10421742, Example 24
CID 135211514
US10421742, Example 7
CID 135205514
US10421742, Example 6
CID 135204684
US10421742, Example 3
CID 135205676
US10421742, Example 1
CID 135205829
US10421742, Example 26
CID 135205923
US10421742, Example 10
CID 135205982
US10421742, Example 5
CID 135205983

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid (CID 135204648) is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid is COc1cn(C(CCOC(F)(F)F)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid?
The InChIKey is BNAZVDSXUSMSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O7/c1-39-23-13-34(24(35)11-20(23)19-10-16(28)4-7-18(19)22-12-32-14-40-22)21(8-9-41-27(29,30)31)25(36)33-17-5-2-15(3-6-17)26(37)38/h2-7,10-14,21H,8-9H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid has a molecular weight of 591.93 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(trifluoromethoxy)butanoyl]amino]benzoic acid is sourced from PubChem (CID 135204648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).