N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

C29H31F7N4O5S2 — CID 156774330

IUPACN-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)c2cnc(N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C29H31F7N4O5S2/c1-2-47(42,43)22-9-5-19(6-10-22)23(17-45-27(32)33)38-25(41)24-13-37-28(46-24)40-12-11-39(15-21(40)16-44-26(30)31)14-18-3-7-20(8-4-18)29(34,35)36/h3-10,13,21,23,26-27H,2,11-12,14-17H2,1H3,(H,38,41)/t21-,23-/m0/s1
InChIKeyGSVRRZWVGTUQMR-GMAHTHKFSA-N
MW712.71 g/mol
LogP5.60
Rot. Bonds14

About N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156774330) has the molecular formula C29H31F7N4O5S2 and a molecular weight of 712.71 g/mol. Its IUPAC name is N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156774330
Molecular FormulaC29H31F7N4O5S2
Molecular Weight712.71 g/mol
Exact Mass712.16
IUPAC NameN-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)c2cnc(N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C29H31F7N4O5S2/c1-2-47(42,43)22-9-5-19(6-10-22)23(17-45-27(32)33)38-25(41)24-13-37-28(46-24)40-12-11-39(15-21(40)16-44-26(30)31)14-18-3-7-20(8-4-18)29(34,35)36/h3-10,13,21,23,26-27H,2,11-12,14-17H2,1H3,(H,38,41)/t21-,23-/m0/s1
InChIKeyGSVRRZWVGTUQMR-GMAHTHKFSA-N
XLogP5.60
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-oxazole-5-carboxamide
CID 156774437
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 156774430
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 175149989
2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148721
6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide
CID 166644359
2-[2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148006
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
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298706
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 156774567

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 156774330) is N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)c2cnc(N3CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)s2)cc1.
What is the InChIKey of N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is GSVRRZWVGTUQMR-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H31F7N4O5S2/c1-2-47(42,43)22-9-5-19(6-10-22)23(17-45-27(32)33)38-25(41)24-13-37-28(46-24)40-12-11-39(15-21(40)16-44-26(30)31)14-18-3-7-20(8-4-18)29(34,35)36/h3-10,13,21,23,26-27H,2,11-12,14-17H2,1H3,(H,38,41)/t21-,23-/m0/s1.
What are the key properties of N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 712.71 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156774330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).