N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide

C29H32F3N3O4S — CID 175133925

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIInChI=1S/C29H32F3N3O4S/c1-2-40(38,39)26-13-7-22(8-14-26)27(20-36)33-28(37)23-5-11-25(12-6-23)35-17-15-34(16-18-35)19-21-3-9-24(10-4-21)29(30,31)32/h3-14,27,36H,2,15-20H2,1H3,(H,33,37)
InChIKeyUTZVVDPVYHEABD-UHFFFAOYSA-N
MW575.65 g/mol
LogP4.28
Rot. Bonds9

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 175133925) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID175133925
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIInChI=1S/C29H32F3N3O4S/c1-2-40(38,39)26-13-7-22(8-14-26)27(20-36)33-28(37)23-5-11-25(12-6-23)35-17-15-34(16-18-35)19-21-3-9-24(10-4-21)29(30,31)32/h3-14,27,36H,2,15-20H2,1H3,(H,33,37)
InChIKeyUTZVVDPVYHEABD-UHFFFAOYSA-N
XLogP4.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
CID 149216642
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 175132146
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006
4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146297998

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 175133925) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is UTZVVDPVYHEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-2-40(38,39)26-13-7-22(8-14-26)27(20-36)33-28(37)23-5-11-25(12-6-23)35-17-15-34(16-18-35)19-21-3-9-24(10-4-21)29(30,31)32/h3-14,27,36H,2,15-20H2,1H3,(H,33,37).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 575.65 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 175133925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).