(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid

C19H24FN5O2 — CID 146466247

IUPAC(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C19H24FN5O2/c1-11-10-25(19(26)27)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18-21-17(22-23-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,26,27)(H,21,22,23)/t11-,12+,16?/m1/s1
InChIKeyMLYCWFPJLMMKOS-WWMUWCCSSA-N
MW373.43 g/mol
LogP2.98
Rot. Bonds4

About (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466247) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466247
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C19H24FN5O2/c1-11-10-25(19(26)27)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18-21-17(22-23-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,26,27)(H,21,22,23)/t11-,12+,16?/m1/s1
InChIKeyMLYCWFPJLMMKOS-WWMUWCCSSA-N
XLogP2.98
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466247) is (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1n[nH]c(C2CC2)n1.
What is the InChIKey of (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is MLYCWFPJLMMKOS-WWMUWCCSSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-11-10-25(19(26)27)12(2)9-24(11)16(13-5-7-15(20)8-6-13)18-21-17(22-23-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,26,27)(H,21,22,23)/t11-,12+,16?/m1/s1.
What are the key properties of (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).