4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C15H19F3N4O3 — CID 120672514

IUPAC4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-1-3-10(4-2-9)13(24)25/h5-6,9-10H,1-4,7-8H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyLOWDDLBBPLYPCQ-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.91
Rot. Bonds6

About 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672514) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672514
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-1-3-10(4-2-9)13(24)25/h5-6,9-10H,1-4,7-8H2,(H,19,23)(H,24,25)(H,20,21,22)
InChIKeyLOWDDLBBPLYPCQ-UHFFFAOYSA-N
XLogP1.91
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672514) is 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LOWDDLBBPLYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-15(17,18)11-5-6-20-14(22-11)21-8-7-19-12(23)9-1-3-10(4-2-9)13(24)25/h5-6,9-10H,1-4,7-8H2,(H,19,23)(H,24,25)(H,20,21,22).
What are the key properties of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 360.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).