(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C14H23F3N6O — CID 99850755

IUPAC(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H](CCn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H23F3N6O/c1-11(3-4-23-10-18-9-19-23)20-13(24)21-5-6-22(12(2)7-21)8-14(15,16)17/h9-12H,3-8H2,1-2H3,(H,20,24)/t11-,12+/m1/s1
InChIKeySSMJNXTVFZJLTG-NEPJUHHUSA-N
MW348.37 g/mol
LogP1.33
Rot. Bonds5

About (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 99850755) has the molecular formula C14H23F3N6O and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID99850755
Molecular FormulaC14H23F3N6O
Molecular Weight348.37 g/mol
Exact Mass348.19
IUPAC Name(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H](CCn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H23F3N6O/c1-11(3-4-23-10-18-9-19-23)20-13(24)21-5-6-22(12(2)7-21)8-14(15,16)17/h9-12H,3-8H2,1-2H3,(H,20,24)/t11-,12+/m1/s1
InChIKeySSMJNXTVFZJLTG-NEPJUHHUSA-N
XLogP1.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 99850755) is (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C[C@H](CCn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is SSMJNXTVFZJLTG-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23F3N6O/c1-11(3-4-23-10-18-9-19-23)20-13(24)21-5-6-22(12(2)7-21)8-14(15,16)17/h9-12H,3-8H2,1-2H3,(H,20,24)/t11-,12+/m1/s1.
What are the key properties of (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 99850755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).