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

C25H29ClF4N2O4 — CID 44526586

IUPACN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClFN2O2.C2HF3O2/c1-16(2)9-12-27-13-10-20(11-14-27)29-22-8-7-19(15-21(22)24)26-23(28)17-3-5-18(25)6-4-17;3-2(4,5)1(6)7/h3-8,15-16,20H,9-14H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyVHEMLWXLUXEPGR-UHFFFAOYSA-N
MW532.96 g/mol
LogP6.25
Rot. Bonds7

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

N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526586) has the molecular formula C25H29ClF4N2O4 and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID44526586
Molecular FormulaC25H29ClF4N2O4
Molecular Weight532.96 g/mol
Exact Mass532.18
IUPAC NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClFN2O2.C2HF3O2/c1-16(2)9-12-27-13-10-20(11-14-27)29-22-8-7-19(15-21(22)24)26-23(28)17-3-5-18(25)6-4-17;3-2(4,5)1(6)7/h3-8,15-16,20H,9-14H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyVHEMLWXLUXEPGR-UHFFFAOYSA-N
XLogP6.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 44526586) is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2Cl)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VHEMLWXLUXEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2.C2HF3O2/c1-16(2)9-12-27-13-10-20(11-14-27)29-22-8-7-19(15-21(22)24)26-23(28)17-3-5-18(25)6-4-17;3-2(4,5)1(6)7/h3-8,15-16,20H,9-14H2,1-2H3,(H,26,28);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.96 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).