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

C20H19F6N3O3S — CID 27517979

IUPACN-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)15-4-6-17(7-5-15)33(31,32)29-10-8-28(9-11-29)18(30)27-13-14-2-1-3-16(12-14)20(24,25)26/h1-7,12H,8-11,13H2,(H,27,30)
InChIKeyLQTDXTXDPNJFEE-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.94
Rot. Bonds4

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

N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (PubChem CID 27517979) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
PubChem CID27517979
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)15-4-6-17(7-5-15)33(31,32)29-10-8-28(9-11-29)18(30)27-13-14-2-1-3-16(12-14)20(24,25)26/h1-7,12H,8-11,13H2,(H,27,30)
InChIKeyLQTDXTXDPNJFEE-UHFFFAOYSA-N
XLogP3.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 30490743
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
[4-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 26322907
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617
4-benzamido-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 127163779

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (CID 27517979) is N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The InChIKey is LQTDXTXDPNJFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c21-19(22,23)15-4-6-17(7-5-15)33(31,32)29-10-8-28(9-11-29)18(30)27-13-14-2-1-3-16(12-14)20(24,25)26/h1-7,12H,8-11,13H2,(H,27,30).
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 27517979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).