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

C13H21F3N6O — CID 99850747

IUPAC(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H](Cn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C13H21F3N6O/c1-10(5-22-9-17-8-18-22)19-12(23)20-3-4-21(11(2)6-20)7-13(14,15)16/h8-11H,3-7H2,1-2H3,(H,19,23)/t10-,11+/m1/s1
InChIKeyVOPCOXXJRBAOQA-MNOVXSKESA-N
MW334.35 g/mol
LogP0.94
Rot. Bonds4

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

(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 99850747) has the molecular formula C13H21F3N6O and a molecular weight of 334.35 g/mol. Its IUPAC name is (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID99850747
Molecular FormulaC13H21F3N6O
Molecular Weight334.35 g/mol
Exact Mass334.17
IUPAC Name(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H](Cn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C13H21F3N6O/c1-10(5-22-9-17-8-18-22)19-12(23)20-3-4-21(11(2)6-20)7-13(14,15)16/h8-11H,3-7H2,1-2H3,(H,19,23)/t10-,11+/m1/s1
InChIKeyVOPCOXXJRBAOQA-MNOVXSKESA-N
XLogP0.94
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.94
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)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 99850747) is (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C[C@H](Cn1cncn1)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is VOPCOXXJRBAOQA-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21F3N6O/c1-10(5-22-9-17-8-18-22)19-12(23)20-3-4-21(11(2)6-20)7-13(14,15)16/h8-11H,3-7H2,1-2H3,(H,19,23)/t10-,11+/m1/s1.
What are the key properties of (3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 0.94, 4 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)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 99850747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).