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Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

C24H25F3N4O4S — CID 118898496

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C24H25F3N4O4S/c1-22(2)12-23(34,6-4-16(22)19(32)33)20-29-11-17(36-20)13-8-14(10-15(9-13)35-3)30-21-28-7-5-18(31-21)24(25,26)27/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m0/s1
InChIKeyHFPWHZPGGBUNNT-HJPURHCSSA-N
MW522.55 g/mol
LogP5.47
Rot. Bonds6

About Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118898496) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound NameCis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID118898496
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Namecis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C24H25F3N4O4S/c1-22(2)12-23(34,6-4-16(22)19(32)33)20-29-11-17(36-20)13-8-14(10-15(9-13)35-3)30-21-28-7-5-18(31-21)24(25,26)27/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m0/s1
InChIKeyHFPWHZPGGBUNNT-HJPURHCSSA-N
XLogP5.47
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118898496) is cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is COc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is HFPWHZPGGBUNNT-HJPURHCSSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-22(2)12-23(34,6-4-16(22)19(32)33)20-29-11-17(36-20)13-8-14(10-15(9-13)35-3)30-21-28-7-5-18(31-21)24(25,26)27/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m0/s1.
What are the key properties of Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118898496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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