N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide

C27H23F3N2O5S2 — CID 163208015

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(-c3csc(Oc4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C27H23F3N2O5S2/c1-2-39(35,36)22-13-7-17(8-14-22)23(15-33)31-25(34)19-5-3-18(4-6-19)24-16-38-26(32-24)37-21-11-9-20(10-12-21)27(28,29)30/h3-14,16,23,33H,2,15H2,1H3,(H,31,34)/t23-/m0/s1
InChIKeyZATWXRLYPYUJCV-QHCPKHFHSA-N
MW576.62 g/mol
LogP5.88
Rot. Bonds9

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide (PubChem CID 163208015) has the molecular formula C27H23F3N2O5S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide
PubChem CID163208015
Molecular FormulaC27H23F3N2O5S2
Molecular Weight576.62 g/mol
Exact Mass576.10
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(-c3csc(Oc4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C27H23F3N2O5S2/c1-2-39(35,36)22-13-7-17(8-14-22)23(15-33)31-25(34)19-5-3-18(4-6-19)24-16-38-26(32-24)37-21-11-9-20(10-12-21)27(28,29)30/h3-14,16,23,33H,2,15H2,1H3,(H,31,34)/t23-/m0/s1
InChIKeyZATWXRLYPYUJCV-QHCPKHFHSA-N
XLogP5.88
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide
CID 163208044
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-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
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]-6-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646428
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide
CID 166646611
6-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 166646597
4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166646511

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide (CID 163208015) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(-c3csc(Oc4ccc(C(F)(F)F)cc4)n3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide?
The InChIKey is ZATWXRLYPYUJCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F3N2O5S2/c1-2-39(35,36)22-13-7-17(8-14-22)23(15-33)31-25(34)19-5-3-18(4-6-19)24-16-38-26(32-24)37-21-11-9-20(10-12-21)27(28,29)30/h3-14,16,23,33H,2,15H2,1H3,(H,31,34)/t23-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide has a molecular weight of 576.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 163208015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).