[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid

C21H29Cl2F3N2O5 — CID 69495941

IUPAC[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)17(27-18(32)33)20(8-13(30)10-29,12-5-6-14(22)15(23)7-12)11-28(4)16(31)9-21(24,25)26/h5-7,13,17,27,29-30H,8-11H2,1-4H3,(H,32,33)
InChIKeyOPHFXSWPZXATJW-UHFFFAOYSA-N
MW517.37 g/mol
LogP4.07
Rot. Bonds9

About [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid

[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid (PubChem CID 69495941) has the molecular formula C21H29Cl2F3N2O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid
PubChem CID69495941
Molecular FormulaC21H29Cl2F3N2O5
Molecular Weight517.37 g/mol
Exact Mass516.14
IUPAC Name[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)17(27-18(32)33)20(8-13(30)10-29,12-5-6-14(22)15(23)7-12)11-28(4)16(31)9-21(24,25)26/h5-7,13,17,27,29-30H,8-11H2,1-4H3,(H,32,33)
InChIKeyOPHFXSWPZXATJW-UHFFFAOYSA-N
XLogP4.07
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid?
The IUPAC name of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid (CID 69495941) is [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid?
The canonical SMILES for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid is CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C)C(=O)CC(F)(F)F.
What is the InChIKey of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid?
The InChIKey is OPHFXSWPZXATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)17(27-18(32)33)20(8-13(30)10-29,12-5-6-14(22)15(23)7-12)11-28(4)16(31)9-21(24,25)26/h5-7,13,17,27,29-30H,8-11H2,1-4H3,(H,32,33).
What are the key properties of [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid?
[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid has a molecular weight of 517.37 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]heptan-3-yl]carbamic acid is sourced from PubChem (CID 69495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).