N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N2O4S — CID 44526566

IUPACN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O2S.C2HF3O2/c1-17-14-19(24-23(26)22-8-5-13-28-22)9-10-21(17)27-20-11-12-25(16-20)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,13-14,20H,11-12,15-16H2,1H3,(H,24,26);(H,6,7)
InChIKeyYHFLHOCFODEXMV-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.60
Rot. Bonds6

About N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526566) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526566
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O2S.C2HF3O2/c1-17-14-19(24-23(26)22-8-5-13-28-22)9-10-21(17)27-20-11-12-25(16-20)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,13-14,20H,11-12,15-16H2,1H3,(H,24,26);(H,6,7)
InChIKeyYHFLHOCFODEXMV-UHFFFAOYSA-N
XLogP5.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tienoxolol
CID 65678
3-methyl-N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 2469877
4-[[2-[4-[Methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid
CID 2373356
2-[N-(4-Methoxyphenyl)-2-(thiophen-2-ylformamido)acetamido]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 3215892
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24981953
N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44524288
N-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44526129
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-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526161
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526163
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526167

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526566) is N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHFLHOCFODEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.C2HF3O2/c1-17-14-19(24-23(26)22-8-5-13-28-22)9-10-21(17)27-20-11-12-25(16-20)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h2-10,13-14,20H,11-12,15-16H2,1H3,(H,24,26);(H,6,7).
What are the key properties of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).