2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C19H16F3NO4 — CID 24985211

IUPAC2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)15-8-12(18(23)26)3-6-16(15)27-13-4-5-14-10(7-13)1-2-11(14)9-17(24)25/h3-8,11H,1-2,9H2,(H2,23,26)(H,24,25)/t11-/m0/s1
InChIKeyWWHXQGJZDYPSGT-NSHDSACASA-N
MW379.33 g/mol
LogP4.10
Rot. Bonds5

About 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985211) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985211
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)15-8-12(18(23)26)3-6-16(15)27-13-4-5-14-10(7-13)1-2-11(14)9-17(24)25/h3-8,11H,1-2,9H2,(H2,23,26)(H,24,25)/t11-/m0/s1
InChIKeyWWHXQGJZDYPSGT-NSHDSACASA-N
XLogP4.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-Hydroxy-2-methoxy-9-(trifluoromethyl)fluorene-4-carboxamide
CID 59492853
9-Hydroxy-2-(2-hydroxyethoxy)-9-(trifluoromethyl)fluorene-4-carboxamide
CID 59492921
3-Carbamoyl-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10075023
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985210
2-[(1S)-5-[2-acetyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985730
4-[[1-Oxo-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]oxy]butanoic acid
CID 57535726
4-[[1-Oxo-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-5-yl]oxy]butanoic acid
CID 57535777
4-[[1-Oxo-6-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]oxy]butanoic acid
CID 57535785
2-(4-Difluoromethoxy-2-methyl-benzoylamino)-indan-2-carboxylic acid
CID 59314286
5'-Isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-carboxamide
CID 66716587
4'-[(2-Aminoethyl)oxy]-2'-methyl-3-biphenylcarboxamide trifluoroacetate
CID 67160280
4-[4-(2-Amino-2-methylpropyl)phenoxy]-3-methyl-2-(trifluoromethyl)benzoic acid
CID 69584241

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985211) is 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is NC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is WWHXQGJZDYPSGT-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-19(21,22)15-8-12(18(23)26)3-6-16(15)27-13-4-5-14-10(7-13)1-2-11(14)9-17(24)25/h3-8,11H,1-2,9H2,(H2,23,26)(H,24,25)/t11-/m0/s1.
What are the key properties of 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 379.33 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[4-carbamoyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).