4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

C22H24F3NO5 — CID 175244059

IUPAC4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C(OCc1ccc(F)c(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24F3NO5/c1-12(2)19(30-11-14-4-9-17(23)18(10-14)31-22(24)25)20(27)26-13(3)15-5-7-16(8-6-15)21(28)29/h4-10,12-13,19,22H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyGKFHLKYQLYOANR-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.54
Rot. Bonds10

About 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid

4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (PubChem CID 175244059) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
PubChem CID175244059
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C(OCc1ccc(F)c(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24F3NO5/c1-12(2)19(30-11-14-4-9-17(23)18(10-14)31-22(24)25)20(27)26-13(3)15-5-7-16(8-6-15)21(28)29/h4-10,12-13,19,22H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyGKFHLKYQLYOANR-UHFFFAOYSA-N
XLogP4.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[2-[[3-(difluoromethoxy)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 175244042
methyl 4-[1-[[3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]butanoyl]amino]ethyl]benzoate
CID 175244064
4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 167539934
2-[4-(difluoromethoxy)phenyl]-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 78808643
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonyl]-N-[(1R)-1-phenylethyl]propanamide
CID 51946948
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 52539512
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
3-[4-(difluoromethoxy)phenyl]-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 86922906
N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-3-methylbutanamide
CID 20790190
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
4-[1-[[5-[[3-(difluoromethoxy)phenyl]methoxy]-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123788220
N-[1-(4-fluorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 17435884

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid (CID 175244059) is 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is CC(NC(=O)C(OCc1ccc(F)c(OC(F)F)c1)C(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
The InChIKey is GKFHLKYQLYOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-12(2)19(30-11-14-4-9-17(23)18(10-14)31-22(24)25)20(27)26-13(3)15-5-7-16(8-6-15)21(28)29/h4-10,12-13,19,22H,11H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid?
4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid has a molecular weight of 439.43 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[[3-(difluoromethoxy)-4-fluorophenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).