4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C14H17F3N4O4 — CID 122095114

IUPAC4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccnc(OCC(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17F3N4O4/c15-14(16,17)7-25-13-18-6-5-10(21-13)20-12(24)19-9-3-1-8(2-4-9)11(22)23/h5-6,8-9H,1-4,7H2,(H,22,23)(H2,18,19,20,21,24)
InChIKeyASBLPUNBFQPWFU-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.18
Rot. Bonds5

About 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122095114) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122095114
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccnc(OCC(F)(F)F)n1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17F3N4O4/c15-14(16,17)7-25-13-18-6-5-10(21-13)20-12(24)19-9-3-1-8(2-4-9)11(22)23/h5-6,8-9H,1-4,7H2,(H,22,23)(H2,18,19,20,21,24)
InChIKeyASBLPUNBFQPWFU-UHFFFAOYSA-N
XLogP2.18
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122095114) is 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccnc(OCC(F)(F)F)n1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ASBLPUNBFQPWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O4/c15-14(16,17)7-25-13-18-6-5-10(21-13)20-12(24)19-9-3-1-8(2-4-9)11(22)23/h5-6,8-9H,1-4,7H2,(H,22,23)(H2,18,19,20,21,24).
What are the key properties of 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122095114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).