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

C27H24ClF5N2O4 — CID 44526159

IUPACN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23ClF2N2O2.C2HF3O2/c26-23-15-21(29-25(31)18-3-7-20(28)8-4-18)9-10-24(23)32-22-11-13-30(14-12-22)16-17-1-5-19(27)6-2-17;3-2(4,5)1(6)7/h1-10,15,22H,11-14,16H2,(H,29,31);(H,6,7)
InChIKeyHURJIKNSLJLJFJ-UHFFFAOYSA-N
MW570.94 g/mol
LogP6.55
Rot. Bonds6

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526159) has the molecular formula C27H24ClF5N2O4 and a molecular weight of 570.94 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID44526159
Molecular FormulaC27H24ClF5N2O4
Molecular Weight570.94 g/mol
Exact Mass570.13
IUPAC NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23ClF2N2O2.C2HF3O2/c26-23-15-21(29-25(31)18-3-7-20(28)8-4-18)9-10-24(23)32-22-11-13-30(14-12-22)16-17-1-5-19(27)6-2-17;3-2(4,5)1(6)7/h1-10,15,22H,11-14,16H2,(H,29,31);(H,6,7)
InChIKeyHURJIKNSLJLJFJ-UHFFFAOYSA-N
XLogP6.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.94
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-fluorobenzamide
CID 44526994
N-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526153
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526540
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526135
N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526173
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526554
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
3-fluoro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 143718334
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 44526136
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
4-chloro-N-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 24952651
N-[4-[2-[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 68902839

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 44526159) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HURJIKNSLJLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O2.C2HF3O2/c26-23-15-21(29-25(31)18-3-7-20(28)8-4-18)9-10-24(23)32-22-11-13-30(14-12-22)16-17-1-5-19(27)6-2-17;3-2(4,5)1(6)7/h1-10,15,22H,11-14,16H2,(H,29,31);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.94 g/mol, XLogP of 6.55, 6 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-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).