5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C25H31F3N4O3S — CID 118112503

IUPAC5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC1(C)CC[C@@H](C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)N1
InChIInChI=1S/C25H31F3N4O3S/c1-24(2)10-9-19(30-24)23(34)32-13-11-31(12-14-32)16-18-7-8-21(36-18)22(33)29-15-17-5-3-4-6-20(17)35-25(26,27)28/h3-8,19,30H,9-16H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyVUJIFVDFPUYTST-IBGZPJMESA-N
MW524.61 g/mol
LogP3.75
Rot. Bonds7

About 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112503) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112503
Molecular FormulaC25H31F3N4O3S
Molecular Weight524.61 g/mol
Exact Mass524.21
IUPAC Name5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC1(C)CC[C@@H](C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)N1
InChIInChI=1S/C25H31F3N4O3S/c1-24(2)10-9-19(30-24)23(34)32-13-11-31(12-14-32)16-18-7-8-21(36-18)22(33)29-15-17-5-3-4-6-20(17)35-25(26,27)28/h3-8,19,30H,9-16H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyVUJIFVDFPUYTST-IBGZPJMESA-N
XLogP3.75
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112503) is 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CC1(C)CC[C@@H](C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)N1.
What is the InChIKey of 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VUJIFVDFPUYTST-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c1-24(2)10-9-19(30-24)23(34)32-13-11-31(12-14-32)16-18-7-8-21(36-18)22(33)29-15-17-5-3-4-6-20(17)35-25(26,27)28/h3-8,19,30H,9-16H2,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-5,5-dimethylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).