(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

C40H44F3N5O7S — CID 10417856

IUPAC(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC[C@@H]1CNC(=O)[C@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N5O5S.C2HF3O2/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30;3-2(4,5)1(6)7/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45);(H,6,7)/t33-,36-;/m1./s1
InChIKeySNPUGBRLRLVRRT-LGWLCBCNSA-N
MW795.88 g/mol
LogP6.07
Rot. Bonds11

About (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10417856) has the molecular formula C40H44F3N5O7S and a molecular weight of 795.88 g/mol. Its IUPAC name is (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID10417856
Molecular FormulaC40H44F3N5O7S
Molecular Weight795.88 g/mol
Exact Mass795.29
IUPAC Name(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC[C@@H]1CNC(=O)[C@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N5O5S.C2HF3O2/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30;3-2(4,5)1(6)7/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45);(H,6,7)/t33-,36-;/m1./s1
InChIKeySNPUGBRLRLVRRT-LGWLCBCNSA-N
XLogP6.07
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.88
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide
CID 10463029
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 8839794
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087672
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087674
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085078
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (CID 10417856) is (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is CCN1CCC[C@@H]1CNC(=O)[C@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SNPUGBRLRLVRRT-LGWLCBCNSA-N. The full InChI is InChI=1S/C38H43N5O5S.C2HF3O2/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30;3-2(4,5)1(6)7/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45);(H,6,7)/t33-,36-;/m1./s1.
What are the key properties of (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 795.88 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10417856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).