(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C29H30ClF3N4O4S — CID 67409202

IUPAC(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30ClF3N4O4S/c1-19(2)21-5-3-20(4-6-21)17-34-27(38)26-18-36(28(39)35-24-11-9-23(30)10-12-24)15-16-37(26)42(40,41)25-13-7-22(8-14-25)29(31,32)33/h3-14,19,26H,15-18H2,1-2H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyPMOSMEOBUVCGIB-AREMUKBSSA-N
MW623.10 g/mol
LogP5.71
Rot. Bonds7

About (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67409202) has the molecular formula C29H30ClF3N4O4S and a molecular weight of 623.10 g/mol. Its IUPAC name is (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID67409202
Molecular FormulaC29H30ClF3N4O4S
Molecular Weight623.10 g/mol
Exact Mass622.16
IUPAC Name(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30ClF3N4O4S/c1-19(2)21-5-3-20(4-6-21)17-34-27(38)26-18-36(28(39)35-24-11-9-23(30)10-12-24)15-16-37(26)42(40,41)25-13-7-22(8-14-25)29(31,32)33/h3-14,19,26H,15-18H2,1-2H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyPMOSMEOBUVCGIB-AREMUKBSSA-N
XLogP5.71
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.10
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Substituted Pyrrolidine Ring, 1
CID 16749087
US10717708, Example 183
CID 129226715
FPR2 agonist 4
CID 129226961
US10717708, Example 86
CID 129227179
US11186544, Example 260
CID 137357336
N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4798398
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 162672133
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162676352
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4846702
US10035760, Example 182
CID 118037751
1-[3-Oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]-3-phenylurea
CID 16330938
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16555187

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 67409202) is (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)Nc3ccc(Cl)cc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is PMOSMEOBUVCGIB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4S/c1-19(2)21-5-3-20(4-6-21)17-34-27(38)26-18-36(28(39)35-24-11-9-23(30)10-12-24)15-16-37(26)42(40,41)25-13-7-22(8-14-25)29(31,32)33/h3-14,19,26H,15-18H2,1-2H3,(H,34,38)(H,35,39)/t26-/m1/s1.
What are the key properties of (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 623.10 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67409202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).