[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid

C17H21Cl2F3N2O5 — CID 23117637

IUPAC[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C17H21Cl2F3N2O5/c1-23(14(27)7-17(20,21)22)9-16(6-11(26)8-25,24(2)15(28)29)10-3-4-12(18)13(19)5-10/h3-5,11,25-26H,6-9H2,1-2H3,(H,28,29)
InChIKeyUGHLITIHAKHARB-UHFFFAOYSA-N
MW461.26 g/mol
LogP2.95
Rot. Bonds8

About [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid

[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid (PubChem CID 23117637) has the molecular formula C17H21Cl2F3N2O5 and a molecular weight of 461.26 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid
PubChem CID23117637
Molecular FormulaC17H21Cl2F3N2O5
Molecular Weight461.26 g/mol
Exact Mass460.08
IUPAC Name[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid
SMILESCN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C17H21Cl2F3N2O5/c1-23(14(27)7-17(20,21)22)9-16(6-11(26)8-25,24(2)15(28)29)10-3-4-12(18)13(19)5-10/h3-5,11,25-26H,6-9H2,1-2H3,(H,28,29)
InChIKeyUGHLITIHAKHARB-UHFFFAOYSA-N
XLogP2.95
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid (CID 23117637) is [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid is CN(CC(CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid?
The InChIKey is UGHLITIHAKHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2F3N2O5/c1-23(14(27)7-17(20,21)22)9-16(6-11(26)8-25,24(2)15(28)29)10-3-4-12(18)13(19)5-10/h3-5,11,25-26H,6-9H2,1-2H3,(H,28,29).
What are the key properties of [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid?
[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid has a molecular weight of 461.26 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 23117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).