3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C21H22F3N5O3 — CID 78323782

IUPAC3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCC(C(=O)O)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-2-17(30)27-15-8-3-4-9-16(15)28-18-14(21(22,23)24)11-25-20(29-18)26-13-7-5-6-12(10-13)19(31)32/h2-4,8-9,11-13H,1,5-7,10H2,(H,27,30)(H,31,32)(H2,25,26,28,29)
InChIKeyUVHCGDQLILOWEP-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.42
Rot. Bonds7

About 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 78323782) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID78323782
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCC(C(=O)O)C2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-2-17(30)27-15-8-3-4-9-16(15)28-18-14(21(22,23)24)11-25-20(29-18)26-13-7-5-6-12(10-13)19(31)32/h2-4,8-9,11-13H,1,5-7,10H2,(H,27,30)(H,31,32)(H2,25,26,28,29)
InChIKeyUVHCGDQLILOWEP-UHFFFAOYSA-N
XLogP4.42
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 78323782) is 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is C=CC(=O)Nc1ccccc1Nc1nc(NC2CCCC(C(=O)O)C2)ncc1C(F)(F)F.
What is the InChIKey of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UVHCGDQLILOWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-17(30)27-15-8-3-4-9-16(15)28-18-14(21(22,23)24)11-25-20(29-18)26-13-7-5-6-12(10-13)19(31)32/h2-4,8-9,11-13H,1,5-7,10H2,(H,27,30)(H,31,32)(H2,25,26,28,29).
What are the key properties of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 449.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).