N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide

C30H29F3N2O5S2 — CID 163208044

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide
SMILESCCc1sc(OCc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C30H29F3N2O5S2/c1-3-26-27(35-29(41-26)40-18-19-5-13-23(14-6-19)30(31,32)33)21-7-9-22(10-8-21)28(37)34-25(17-36)20-11-15-24(16-12-20)42(38,39)4-2/h5-16,25,36H,3-4,17-18H2,1-2H3,(H,34,37)/t25-/m0/s1
InChIKeyHAALWIOCNNBNCD-VWLOTQADSA-N
MW618.70 g/mol
LogP6.23
Rot. Bonds11

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide (PubChem CID 163208044) has the molecular formula C30H29F3N2O5S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide
PubChem CID163208044
Molecular FormulaC30H29F3N2O5S2
Molecular Weight618.70 g/mol
Exact Mass618.15
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide
SMILESCCc1sc(OCc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C30H29F3N2O5S2/c1-3-26-27(35-29(41-26)40-18-19-5-13-23(14-6-19)30(31,32)33)21-7-9-22(10-8-21)28(37)34-25(17-36)20-11-15-24(16-12-20)42(38,39)4-2/h5-16,25,36H,3-4,17-18H2,1-2H3,(H,34,37)/t25-/m0/s1
InChIKeyHAALWIOCNNBNCD-VWLOTQADSA-N
XLogP6.23
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzamide
CID 163208015
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
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-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557
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-[(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
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide (CID 163208044) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide is CCc1sc(OCc2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide?
The InChIKey is HAALWIOCNNBNCD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29F3N2O5S2/c1-3-26-27(35-29(41-26)40-18-19-5-13-23(14-6-19)30(31,32)33)21-7-9-22(10-8-21)28(37)34-25(17-36)20-11-15-24(16-12-20)42(38,39)4-2/h5-16,25,36H,3-4,17-18H2,1-2H3,(H,34,37)/t25-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide has a molecular weight of 618.70 g/mol, XLogP of 6.23, 11 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-[5-ethyl-2-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 163208044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).