(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C27H31F3N4O3S — CID 67432777

IUPAC(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCC[C@]1(C)C[C@@](O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)C[C@H](C)[C@]1(C)C(=O)O
InChIInChI=1S/C27H31F3N4O3S/c1-6-24(4)14-26(37,12-16(3)25(24,5)22(35)36)21-32-13-19(38-21)17-9-15(2)10-18(11-17)33-23-31-8-7-20(34-23)27(28,29)30/h7-11,13,16,37H,6,12,14H2,1-5H3,(H,35,36)(H,31,33,34)/t16-,24+,25+,26+/m0/s1
InChIKeyIBJJJVQATBBCAU-NZTPSJBJSA-N
MW548.63 g/mol
LogP6.80
Rot. Bonds6

About (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67432777) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID67432777
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC Name(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCC[C@]1(C)C[C@@](O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)C[C@H](C)[C@]1(C)C(=O)O
InChIInChI=1S/C27H31F3N4O3S/c1-6-24(4)14-26(37,12-16(3)25(24,5)22(35)36)21-32-13-19(38-21)17-9-15(2)10-18(11-17)33-23-31-8-7-20(34-23)27(28,29)30/h7-11,13,16,37H,6,12,14H2,1-5H3,(H,35,36)(H,31,33,34)/t16-,24+,25+,26+/m0/s1
InChIKeyIBJJJVQATBBCAU-NZTPSJBJSA-N
XLogP6.80
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(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
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
(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431135
(1R,2R,4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 67431224
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 67431732
trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 67432691
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389
2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid
CID 67258196
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
CID 67258706
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424
4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid
CID 67429988
2-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]acetic acid
CID 67432875

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67432777) is (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is CC[C@]1(C)C[C@@](O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)C[C@H](C)[C@]1(C)C(=O)O.
What is the InChIKey of (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is IBJJJVQATBBCAU-NZTPSJBJSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-6-24(4)14-26(37,12-16(3)25(24,5)22(35)36)21-32-13-19(38-21)17-9-15(2)10-18(11-17)33-23-31-8-7-20(34-23)27(28,29)30/h7-11,13,16,37H,6,12,14H2,1-5H3,(H,35,36)(H,31,33,34)/t16-,24+,25+,26+/m0/s1.
What are the key properties of (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
(1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 548.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-2-ethyl-4-hydroxy-1,2,6-trimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67432777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).