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

C26H24F6N2O4S — CID 44526129

IUPACN-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OC2CCN(Cc3ccsc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O2S.C2HF3O2/c25-24(26,27)19-6-4-18(5-7-19)23(30)28-20-2-1-3-22(14-20)31-21-8-11-29(12-9-21)15-17-10-13-32-16-17;3-2(4,5)1(6)7/h1-7,10,13-14,16,21H,8-9,11-12,15H2,(H,28,30);(H,6,7)
InChIKeyRWYGVXMOYJLCPH-UHFFFAOYSA-N
MW574.54 g/mol
LogP6.70
Rot. Bonds6

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

N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526129) has the molecular formula C26H24F6N2O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44526129
Molecular FormulaC26H24F6N2O4S
Molecular Weight574.54 g/mol
Exact Mass574.14
IUPAC NameN-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(OC2CCN(Cc3ccsc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O2S.C2HF3O2/c25-24(26,27)19-6-4-18(5-7-19)23(30)28-20-2-1-3-22(14-20)31-21-8-11-29(12-9-21)15-17-10-13-32-16-17;3-2(4,5)1(6)7/h1-7,10,13-14,16,21H,8-9,11-12,15H2,(H,28,30);(H,6,7)
InChIKeyRWYGVXMOYJLCPH-UHFFFAOYSA-N
XLogP6.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{1-[(5-Acetylthiophen-2-Yl)carbonyl]piperidin-4-Yl}-N-(3-Methoxyphenyl)propanamide
CID 24790658
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
CID 51355144
1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566984
4-Methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-[[oxo(thiophen-2-yl)methyl]amino]phenyl] ester
CID 1217129
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44526123
N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44526125
N-[3-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44526131
N-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526137
N-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526141
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526145
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526147
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526161

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44526129) is N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(OC2CCN(Cc3ccsc3)CC2)c1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RWYGVXMOYJLCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2S.C2HF3O2/c25-24(26,27)19-6-4-18(5-7-19)23(30)28-20-2-1-3-22(14-20)31-21-8-11-29(12-9-21)15-17-10-13-32-16-17;3-2(4,5)1(6)7/h1-7,10,13-14,16,21H,8-9,11-12,15H2,(H,28,30);(H,6,7).
What are the key properties of N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).