N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide

C20H22ClF3N6O4S — CID 87941076

IUPACN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H22ClF3N6O4S/c1-28(2)35(33,34)14-4-5-15(27-19(32)29-9-7-25-8-10-29)16(11-14)30(18(31)20(22,23)24)17-6-3-13(21)12-26-17/h3-6,11-12,25H,7-10H2,1-2H3,(H,27,32)
InChIKeyVFCTVEDWCYRBHM-UHFFFAOYSA-N
MW534.95 g/mol
LogP2.65
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide

N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 87941076) has the molecular formula C20H22ClF3N6O4S and a molecular weight of 534.95 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
PubChem CID87941076
Molecular FormulaC20H22ClF3N6O4S
Molecular Weight534.95 g/mol
Exact Mass534.11
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H22ClF3N6O4S/c1-28(2)35(33,34)14-4-5-15(27-19(32)29-9-7-25-8-10-29)16(11-14)30(18(31)20(22,23)24)17-6-3-13(21)12-26-17/h3-6,11-12,25H,7-10H2,1-2H3,(H,27,32)
InChIKeyVFCTVEDWCYRBHM-UHFFFAOYSA-N
XLogP2.65
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 87940995
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-ethylphenyl]piperidine-4-carboxamide
CID 87940983
N-[4-chloro-2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 87940850
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928644
piperidin-4-yl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
CID 87941257
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
N-[2-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 70416652
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961539
[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928647
[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928631
N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 171854873

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide (CID 87941076) is N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide is CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCNCC2)c(N(C(=O)C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is VFCTVEDWCYRBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O4S/c1-28(2)35(33,34)14-4-5-15(27-19(32)29-9-7-25-8-10-29)16(11-14)30(18(31)20(22,23)24)17-6-3-13(21)12-26-17/h3-6,11-12,25H,7-10H2,1-2H3,(H,27,32).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 534.95 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 87941076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).