4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid

C24H21F3N4O4S — CID 163744582

IUPAC4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@H](O)[C@H](O)C3=CCC(C(=O)O)C=C3)s2)c1
InChIInChI=1S/C24H21F3N4O4S/c1-12-8-15(10-16(9-12)30-23-28-7-6-18(31-23)24(25,26)27)17-11-29-21(36-17)20(33)19(32)13-2-4-14(5-3-13)22(34)35/h2-4,6-11,14,19-20,32-33H,5H2,1H3,(H,34,35)(H,28,30,31)/t14?,19-,20+/m1/s1
InChIKeyLKSRIMVAQSJBGB-LCMMRXEZSA-N
MW518.52 g/mol
LogP4.65
Rot. Bonds7

About 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid

4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163744582) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163744582
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@H](O)[C@H](O)C3=CCC(C(=O)O)C=C3)s2)c1
InChIInChI=1S/C24H21F3N4O4S/c1-12-8-15(10-16(9-12)30-23-28-7-6-18(31-23)24(25,26)27)17-11-29-21(36-17)20(33)19(32)13-2-4-14(5-3-13)22(34)35/h2-4,6-11,14,19-20,32-33H,5H2,1H3,(H,34,35)(H,28,30,31)/t14?,19-,20+/m1/s1
InChIKeyLKSRIMVAQSJBGB-LCMMRXEZSA-N
XLogP4.65
TPSA128.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

4-[amino-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
CID 90170058
4-hydroxy-4-[hydroxy-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
CID 70984514
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172
5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid
CID 144646155
trans-(1S,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 53251508
2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
CID 87324107
8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 67239730
5-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 77480925
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258934
4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 73332162
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
CID 67429894

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 163744582) is 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@H](O)[C@H](O)C3=CCC(C(=O)O)C=C3)s2)c1.
What is the InChIKey of 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LKSRIMVAQSJBGB-LCMMRXEZSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-12-8-15(10-16(9-12)30-23-28-7-6-18(31-23)24(25,26)27)17-11-29-21(36-17)20(33)19(32)13-2-4-14(5-3-13)22(34)35/h2-4,6-11,14,19-20,32-33H,5H2,1H3,(H,34,35)(H,28,30,31)/t14?,19-,20+/m1/s1.
What are the key properties of 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid?
4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 518.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1,2-dihydroxy-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).