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

C29H30ClF3N4O4S — CID 67409365

IUPAC(3R)-1-N-(2-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)Nc3ccccc3Cl)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30ClF3N4O4S/c1-19(2)21-9-7-20(8-10-21)17-34-27(38)26-18-36(28(39)35-25-6-4-3-5-24(25)30)15-16-37(26)42(40,41)23-13-11-22(12-14-23)29(31,32)33/h3-14,19,26H,15-18H2,1-2H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyWYIDLHLGJJCJCL-AREMUKBSSA-N
MW623.10 g/mol
LogP5.71
Rot. Bonds7

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

(3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67409365) has the molecular formula C29H30ClF3N4O4S and a molecular weight of 623.10 g/mol. Its IUPAC name is (3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID67409365
Molecular FormulaC29H30ClF3N4O4S
Molecular Weight623.10 g/mol
Exact Mass622.16
IUPAC Name(3R)-1-N-(2-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)Nc3ccccc3Cl)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30ClF3N4O4S/c1-19(2)21-9-7-20(8-10-21)17-34-27(38)26-18-36(28(39)35-25-6-4-3-5-24(25)30)15-16-37(26)42(40,41)23-13-11-22(12-14-23)29(31,32)33/h3-14,19,26H,15-18H2,1-2H3,(H,34,38)(H,35,39)/t26-/m1/s1
InChIKeyWYIDLHLGJJCJCL-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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 67409365) is (3R)-1-N-(2-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-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-(2-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)Nc3ccccc3Cl)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is WYIDLHLGJJCJCL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4S/c1-19(2)21-9-7-20(8-10-21)17-34-27(38)26-18-36(28(39)35-25-6-4-3-5-24(25)30)15-16-37(26)42(40,41)23-13-11-22(12-14-23)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-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-1-N-(2-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-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67409365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).