N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide

C29H32ClF3N4O4S — CID 143561281

IUPACN-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-15-3-1-2-4-16(15)23-17(26)24-9-11-25(12-10-24)29(27,28)14-7-5-13(6-8-14)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyPHQOMIGGFZYVKT-UHFFFAOYSA-N
MW625.11 g/mol
LogP5.95
Rot. Bonds7

About N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide

N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561281) has the molecular formula C29H32ClF3N4O4S and a molecular weight of 625.11 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID143561281
Molecular FormulaC29H32ClF3N4O4S
Molecular Weight625.11 g/mol
Exact Mass624.18
IUPAC NameN-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-15-3-1-2-4-16(15)23-17(26)24-9-11-25(12-10-24)29(27,28)14-7-5-13(6-8-14)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyPHQOMIGGFZYVKT-UHFFFAOYSA-N
XLogP5.95
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.11
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The IUPAC name of N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561281) is N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The InChIKey is PHQOMIGGFZYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-15-3-1-2-4-16(15)23-17(26)24-9-11-25(12-10-24)29(27,28)14-7-5-13(6-8-14)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13).
What are the key properties of N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 625.11 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).