N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide

C18H15ClF6N2O3 — CID 46225302

IUPACN-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
SMILESCC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9,15,26,28H,1H3,(H,27,29)
InChIKeyGINJNLXGJIKTDY-UHFFFAOYSA-N
MW456.77 g/mol
LogP4.86
Rot. Bonds6

About N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide

N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46225302) has the molecular formula C18H15ClF6N2O3 and a molecular weight of 456.77 g/mol. Its IUPAC name is N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
PubChem CID46225302
Molecular FormulaC18H15ClF6N2O3
Molecular Weight456.77 g/mol
Exact Mass456.07
IUPAC NameN-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
SMILESCC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9,15,26,28H,1H3,(H,27,29)
InChIKeyGINJNLXGJIKTDY-UHFFFAOYSA-N
XLogP4.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.77
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide (CID 46225302) is N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide is CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GINJNLXGJIKTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9,15,26,28H,1H3,(H,27,29).
What are the key properties of N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide?
N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 456.77 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloroanilino)-1-hydroxypropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46225302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).