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

C15H20F3N5O3 — CID 122003023

IUPAC4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNc1nccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)11-5-6-19-13(23-11)20-7-8-21-14(26)22-10-3-1-9(2-4-10)12(24)25/h5-6,9-10H,1-4,7-8H2,(H,24,25)(H,19,20,23)(H2,21,22,26)
InChIKeyBESJMQZQSCAJLN-UHFFFAOYSA-N
MW375.35 g/mol
LogP1.85
Rot. Bonds6

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

4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122003023) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122003023
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Name4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNc1nccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)11-5-6-19-13(23-11)20-7-8-21-14(26)22-10-3-1-9(2-4-10)12(24)25/h5-6,9-10H,1-4,7-8H2,(H,24,25)(H,19,20,23)(H2,21,22,26)
InChIKeyBESJMQZQSCAJLN-UHFFFAOYSA-N
XLogP1.85
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.85
H-Bond Donors ≤ 54
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]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122003023) is 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCNc1nccc(C(F)(F)F)n1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BESJMQZQSCAJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c16-15(17,18)11-5-6-19-13(23-11)20-7-8-21-14(26)22-10-3-1-9(2-4-10)12(24)25/h5-6,9-10H,1-4,7-8H2,(H,24,25)(H,19,20,23)(H2,21,22,26).
What are the key properties of 4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 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]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).