benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate

C37H37F3N4O7S — CID 67409714

IUPACbenzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccccc3C(=O)OCc3ccccc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C37H37F3N4O7S/c1-2-8-26-13-15-27(16-14-26)23-41-34(45)33-24-43(21-22-44(33)52(48,49)30-19-17-29(18-20-30)51-37(38,39)40)36(47)42-32-12-7-6-11-31(32)35(46)50-25-28-9-4-3-5-10-28/h3-7,9-20,33H,2,8,21-25H2,1H3,(H,41,45)(H,42,47)/t33-/m1/s1
InChIKeyIFWFCOMLTAWKLI-MGBGTMOVSA-N
MW738.79 g/mol
LogP6.12
Rot. Bonds12

About benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate

benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate (PubChem CID 67409714) has the molecular formula C37H37F3N4O7S and a molecular weight of 738.79 g/mol. Its IUPAC name is benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
PubChem CID67409714
Molecular FormulaC37H37F3N4O7S
Molecular Weight738.79 g/mol
Exact Mass738.23
IUPAC Namebenzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccccc3C(=O)OCc3ccccc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C37H37F3N4O7S/c1-2-8-26-13-15-27(16-14-26)23-41-34(45)33-24-43(21-22-44(33)52(48,49)30-19-17-29(18-20-30)51-37(38,39)40)36(47)42-32-12-7-6-11-31(32)35(46)50-25-28-9-4-3-5-10-28/h3-7,9-20,33H,2,8,21-25H2,1H3,(H,41,45)(H,42,47)/t33-/m1/s1
InChIKeyIFWFCOMLTAWKLI-MGBGTMOVSA-N
XLogP6.12
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67409102
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
CID 143561743
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642
(E)-4-[(3R)-3-[[4-(1,1-difluoroprop-2-enyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 162554738

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate?
The IUPAC name of benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate (CID 67409714) is benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate is CCCc1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccccc3C(=O)OCc3ccccc3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate?
The InChIKey is IFWFCOMLTAWKLI-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H37F3N4O7S/c1-2-8-26-13-15-27(16-14-26)23-41-34(45)33-24-43(21-22-44(33)52(48,49)30-19-17-29(18-20-30)51-37(38,39)40)36(47)42-32-12-7-6-11-31(32)35(46)50-25-28-9-4-3-5-10-28/h3-7,9-20,33H,2,8,21-25H2,1H3,(H,41,45)(H,42,47)/t33-/m1/s1.
What are the key properties of benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate?
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate has a molecular weight of 738.79 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 67409714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).