4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C14H21F3N2O3 — CID 122024105

IUPAC4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1C(C(F)(F)F)CCN1C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21F3N2O3/c1-8-11(14(15,16)17)6-7-19(8)13(22)18-10-4-2-9(3-5-10)12(20)21/h8-11H,2-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyTXNIFCLKHGCEHU-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.61
Rot. Bonds2

About 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024105) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024105
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1C(C(F)(F)F)CCN1C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21F3N2O3/c1-8-11(14(15,16)17)6-7-19(8)13(22)18-10-4-2-9(3-5-10)12(20)21/h8-11H,2-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyTXNIFCLKHGCEHU-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024105) is 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CC1C(C(F)(F)F)CCN1C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is TXNIFCLKHGCEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-8-11(14(15,16)17)6-7-19(8)13(22)18-10-4-2-9(3-5-10)12(20)21/h8-11H,2-7H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).