4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

C16H22F3N3O3 — CID 120674646

IUPAC4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)C1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-8-12(9(2)22(3)21-8)13(16(17,18)19)20-14(23)10-4-6-11(7-5-10)15(24)25/h10-11,13H,4-7H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyCDZJYXGRCGATCS-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.65
Rot. Bonds4

About 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674646) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674646
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)C1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-8-12(9(2)22(3)21-8)13(16(17,18)19)20-14(23)10-4-6-11(7-5-10)15(24)25/h10-11,13H,4-7H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyCDZJYXGRCGATCS-UHFFFAOYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120674646) is 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1nn(C)c(C)c1C(NC(=O)C1CCC(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CDZJYXGRCGATCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-8-12(9(2)22(3)21-8)13(16(17,18)19)20-14(23)10-4-6-11(7-5-10)15(24)25/h10-11,13H,4-7H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).