N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide

C21H19Cl2F6NO2 — CID 19029400

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2F6NO2/c1-30(11-12-6-15(20(24,25)26)10-16(7-12)21(27,28)29)19(32)9-14(4-5-31)13-2-3-17(22)18(23)8-13/h2-3,6-8,10,14,31H,4-5,9,11H2,1H3
InChIKeyAEXLRMGREOMVKL-UHFFFAOYSA-N
MW502.28 g/mol
LogP6.55
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide (PubChem CID 19029400) has the molecular formula C21H19Cl2F6NO2 and a molecular weight of 502.28 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
PubChem CID19029400
Molecular FormulaC21H19Cl2F6NO2
Molecular Weight502.28 g/mol
Exact Mass501.07
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2F6NO2/c1-30(11-12-6-15(20(24,25)26)10-16(7-12)21(27,28)29)19(32)9-14(4-5-31)13-2-3-17(22)18(23)8-13/h2-3,6-8,10,14,31H,4-5,9,11H2,1H3
InChIKeyAEXLRMGREOMVKL-UHFFFAOYSA-N
XLogP6.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide (CID 19029400) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC(CCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide?
The InChIKey is AEXLRMGREOMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F6NO2/c1-30(11-12-6-15(20(24,25)26)10-16(7-12)21(27,28)29)19(32)9-14(4-5-31)13-2-3-17(22)18(23)8-13/h2-3,6-8,10,14,31H,4-5,9,11H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide has a molecular weight of 502.28 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide is sourced from PubChem (CID 19029400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).