N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C26H30F6N2O4 — CID 44526131

IUPACN-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F3N2O2.C2HF3O2/c1-17(2)10-13-29-14-11-21(12-15-29)31-22-5-3-4-20(16-22)28-23(30)18-6-8-19(9-7-18)24(25,26)27;3-2(4,5)1(6)7/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyJOVYYTSYHCVNHD-UHFFFAOYSA-N
MW548.52 g/mol
LogP6.48
Rot. Bonds7

About N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526131) has the molecular formula C26H30F6N2O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44526131
Molecular FormulaC26H30F6N2O4
Molecular Weight548.52 g/mol
Exact Mass548.21
IUPAC NameN-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F3N2O2.C2HF3O2/c1-17(2)10-13-29-14-11-21(12-15-29)31-22-5-3-4-20(16-22)28-23(30)18-6-8-19(9-7-18)24(25,26)27;3-2(4,5)1(6)7/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyJOVYYTSYHCVNHD-UHFFFAOYSA-N
XLogP6.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44526131) is N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOVYYTSYHCVNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2.C2HF3O2/c1-17(2)10-13-29-14-11-21(12-15-29)31-22-5-3-4-20(16-22)28-23(30)18-6-8-19(9-7-18)24(25,26)27;3-2(4,5)1(6)7/h3-9,16-17,21H,10-15H2,1-2H3,(H,28,30);(H,6,7).
What are the key properties of N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.52 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).