2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid

C22H19ClF3NO3 — CID 129188183

IUPAC2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
SMILESCC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19ClF3NO3/c1-21(2,14-4-6-15(7-5-14)22(24,25)26)27-12-16-8-10-19(30-16)13-3-9-18(23)17(11-13)20(28)29/h3-11,27H,12H2,1-2H3,(H,28,29)
InChIKeyKZRIEBWYAQVNNX-UHFFFAOYSA-N
MW437.85 g/mol
LogP6.34
Rot. Bonds6

About 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 129188183) has the molecular formula C22H19ClF3NO3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
PubChem CID129188183
Molecular FormulaC22H19ClF3NO3
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
SMILESCC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19ClF3NO3/c1-21(2,14-4-6-15(7-5-14)22(24,25)26)27-12-16-8-10-19(30-16)13-3-9-18(23)17(11-13)20(28)29/h3-11,27H,12H2,1-2H3,(H,28,29)
InChIKeyKZRIEBWYAQVNNX-UHFFFAOYSA-N
XLogP6.34
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
CID 139300955
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
CID 161367955
5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 91933090
2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 77081374
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid (CID 129188183) is 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid is CC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is KZRIEBWYAQVNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3/c1-21(2,14-4-6-15(7-5-14)22(24,25)26)27-12-16-8-10-19(30-16)13-3-9-18(23)17(11-13)20(28)29/h3-11,27H,12H2,1-2H3,(H,28,29).
What are the key properties of 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 437.85 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 129188183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).