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

C28H25F7N2O4 — CID 44526123

IUPACN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F4N2O2.C2HF3O2/c27-21-10-4-18(5-11-21)17-32-14-12-23(13-15-32)34-24-3-1-2-22(16-24)31-25(33)19-6-8-20(9-7-19)26(28,29)30;3-2(4,5)1(6)7/h1-11,16,23H,12-15,17H2,(H,31,33);(H,6,7)
InChIKeyNXOCZHJUIKVYEQ-UHFFFAOYSA-N
MW586.50 g/mol
LogP6.77
Rot. Bonds6

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

N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526123) has the molecular formula C28H25F7N2O4 and a molecular weight of 586.50 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44526123
Molecular FormulaC28H25F7N2O4
Molecular Weight586.50 g/mol
Exact Mass586.17
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F4N2O2.C2HF3O2/c27-21-10-4-18(5-11-21)17-32-14-12-23(13-15-32)34-24-3-1-2-22(16-24)31-25(33)19-6-8-20(9-7-19)26(28,29)30;3-2(4,5)1(6)7/h1-11,16,23H,12-15,17H2,(H,31,33);(H,6,7)
InChIKeyNXOCZHJUIKVYEQ-UHFFFAOYSA-N
XLogP6.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44526123) is N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(OC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXOCZHJUIKVYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O2.C2HF3O2/c27-21-10-4-18(5-11-21)17-32-14-12-23(13-15-32)34-24-3-1-2-22(16-24)31-25(33)19-6-8-20(9-7-19)26(28,29)30;3-2(4,5)1(6)7/h1-11,16,23H,12-15,17H2,(H,31,33);(H,6,7).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.50 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).