N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide

C22H26F3N3O4S — CID 55809474

IUPACN-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H26F3N3O4S/c1-2-14-32-19-5-3-4-17(15-19)16-26-21(29)27-10-12-28(13-11-27)33(30,31)20-8-6-18(7-9-20)22(23,24)25/h3-9,15H,2,10-14,16H2,1H3,(H,26,29)
InChIKeyCQWRAZKISKHQHR-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.71
Rot. Bonds7

About N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide

N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (PubChem CID 55809474) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
PubChem CID55809474
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC NameN-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H26F3N3O4S/c1-2-14-32-19-5-3-4-17(15-19)16-26-21(29)27-10-12-28(13-11-27)33(30,31)20-8-6-18(7-9-20)22(23,24)25/h3-9,15H,2,10-14,16H2,1H3,(H,26,29)
InChIKeyCQWRAZKISKHQHR-UHFFFAOYSA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 30490743
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
N-propan-2-yl-4-(4-propoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811255
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
3-(4-morpholin-4-ylsulfonylphenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 55712353
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063

Frequently Asked Questions

What is the IUPAC name of N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (CID 55809474) is N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is CCCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The InChIKey is CQWRAZKISKHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-2-14-32-19-5-3-4-17(15-19)16-26-21(29)27-10-12-28(13-11-27)33(30,31)20-8-6-18(7-9-20)22(23,24)25/h3-9,15H,2,10-14,16H2,1H3,(H,26,29).
What are the key properties of N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55809474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).