cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C26H33F3N6O3 — CID 24811552

IUPACcis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)O)n3)cc2)CC1
InChIInChI=1S/C26H33F3N6O3/c1-34-13-11-18(12-14-34)35(2)23(36)16-7-9-17(10-8-16)31-25-30-15-20(26(27,28)29)22(33-25)32-21-6-4-3-5-19(21)24(37)38/h7-10,15,18-19,21H,3-6,11-14H2,1-2H3,(H,37,38)(H2,30,31,32,33)/t19-,21+/m0/s1
InChIKeyOTNZIFCGOPTQNL-PZJWPPBQSA-N
MW534.58 g/mol
LogP4.46
Rot. Bonds7

About cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 24811552) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID24811552
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Namecis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)O)n3)cc2)CC1
InChIInChI=1S/C26H33F3N6O3/c1-34-13-11-18(12-14-34)35(2)23(36)16-7-9-17(10-8-16)31-25-30-15-20(26(27,28)29)22(33-25)32-21-6-4-3-5-19(21)24(37)38/h7-10,15,18-19,21H,3-6,11-14H2,1-2H3,(H,37,38)(H2,30,31,32,33)/t19-,21+/m0/s1
InChIKeyOTNZIFCGOPTQNL-PZJWPPBQSA-N
XLogP4.46
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 24811552) is cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)O)n3)cc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OTNZIFCGOPTQNL-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-34-13-11-18(12-14-34)35(2)23(36)16-7-9-17(10-8-16)31-25-30-15-20(26(27,28)29)22(33-25)32-21-6-4-3-5-19(21)24(37)38/h7-10,15,18-19,21H,3-6,11-14H2,1-2H3,(H,37,38)(H2,30,31,32,33)/t19-,21+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24811552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).