(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol

C22H24F3N5O2 — CID 72703027

IUPAC(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc([C@]3(O)CC[C@@H](O)[C@@H](C)C3)c2)c1
InChIInChI=1S/C22H24F3N5O2/c1-13-7-15(28-20-26-6-4-18(29-20)22(23,24)25)9-16(8-13)30-11-19(27-12-30)21(32)5-3-17(31)14(2)10-21/h4,6-9,11-12,14,17,31-32H,3,5,10H2,1-2H3,(H,26,28,29)/t14-,17+,21-/m0/s1
InChIKeyKJAYUCSEYFGKRX-OXTHUFEASA-N
MW447.46 g/mol
LogP4.10
Rot. Bonds4

About (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol

(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol (PubChem CID 72703027) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol
PubChem CID72703027
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc([C@]3(O)CC[C@@H](O)[C@@H](C)C3)c2)c1
InChIInChI=1S/C22H24F3N5O2/c1-13-7-15(28-20-26-6-4-18(29-20)22(23,24)25)9-16(8-13)30-11-19(27-12-30)21(32)5-3-17(31)14(2)10-21/h4,6-9,11-12,14,17,31-32H,3,5,10H2,1-2H3,(H,26,28,29)/t14-,17+,21-/m0/s1
InChIKeyKJAYUCSEYFGKRX-OXTHUFEASA-N
XLogP4.10
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol with MolForge

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Related Compounds

4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylic acid
CID 72703440
trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate
CID 118160859
2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid
CID 72703436
(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
ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate
CID 118160826
2-[2-methyl-1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]propan-2-ol
CID 72703651
2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
CID 72703028
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
(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
4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid
CID 118208922
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol?
The IUPAC name of (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol (CID 72703027) is (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol.
What is the SMILES notation for (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol?
The canonical SMILES for (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc([C@]3(O)CC[C@@H](O)[C@@H](C)C3)c2)c1.
What is the InChIKey of (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol?
The InChIKey is KJAYUCSEYFGKRX-OXTHUFEASA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13-7-15(28-20-26-6-4-18(29-20)22(23,24)25)9-16(8-13)30-11-19(27-12-30)21(32)5-3-17(31)14(2)10-21/h4,6-9,11-12,14,17,31-32H,3,5,10H2,1-2H3,(H,26,28,29)/t14-,17+,21-/m0/s1.
What are the key properties of (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol?
(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol has a molecular weight of 447.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 72703027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).