(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H24F3N3O2 — CID 122045616

IUPAC(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C2CCCCC2)n1
InChIInChI=1S/C17H24F3N3O2/c1-22-7-12(15(21-22)11-5-3-2-4-6-11)8-23-9-13(16(24)25)14(10-23)17(18,19)20/h7,11,13-14H,2-6,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyVEDYPCFESGGKGH-ZIAGYGMSSA-N
MW359.39 g/mol
LogP3.16
Rot. Bonds4

About (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045616) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045616
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C2CCCCC2)n1
InChIInChI=1S/C17H24F3N3O2/c1-22-7-12(15(21-22)11-5-3-2-4-6-11)8-23-9-13(16(24)25)14(10-23)17(18,19)20/h7,11,13-14H,2-6,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyVEDYPCFESGGKGH-ZIAGYGMSSA-N
XLogP3.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045616) is (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C2CCCCC2)n1.
What is the InChIKey of (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VEDYPCFESGGKGH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-22-7-12(15(21-22)11-5-3-2-4-6-11)8-23-9-13(16(24)25)14(10-23)17(18,19)20/h7,11,13-14H,2-6,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).