N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane

C30H28F3N3O2 — CID 143372021

IUPACN,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane
SMILESCC.CN(C)C(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C28H22F3N3O2.C2H6/c1-33(2)26(35)23-13-14-24(22-11-7-6-10-21(22)23)27(36,28(29,30)31)19-12-15-25-18(16-19)17-32-34(25)20-8-4-3-5-9-20;1-2/h3-17,36H,1-2H3;1-2H3
InChIKeyUCECKSJHVGDRQK-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.70
Rot. Bonds4

About N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane

N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane (PubChem CID 143372021) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane.

Molecular Properties

Compound NameN,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane
PubChem CID143372021
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC NameN,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane
SMILESCC.CN(C)C(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C28H22F3N3O2.C2H6/c1-33(2)26(35)23-13-14-24(22-11-7-6-10-21(22)23)27(36,28(29,30)31)19-12-15-25-18(16-19)17-32-34(25)20-8-4-3-5-9-20;1-2/h3-17,36H,1-2H3;1-2H3
InChIKeyUCECKSJHVGDRQK-UHFFFAOYSA-N
XLogP6.70
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane?
The IUPAC name of N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane (CID 143372021) is N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane.
What is the SMILES notation for N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane?
The canonical SMILES for N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane is CC.CN(C)C(=O)c1ccc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane?
The InChIKey is UCECKSJHVGDRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2.C2H6/c1-33(2)26(35)23-13-14-24(22-11-7-6-10-21(22)23)27(36,28(29,30)31)19-12-15-25-18(16-19)17-32-34(25)20-8-4-3-5-9-20;1-2/h3-17,36H,1-2H3;1-2H3.
What are the key properties of N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane?
N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane has a molecular weight of 519.57 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]naphthalene-1-carboxamide;ethane is sourced from PubChem (CID 143372021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).