N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

C12H22F3N3OS — CID 71977270

IUPACN-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCSCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-9(8-20-3)16-11(19)18-6-4-17(5-7-18)10(2)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyPYLNTWPHZDFTSV-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.02
Rot. Bonds4

About N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (PubChem CID 71977270) has the molecular formula C12H22F3N3OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
PubChem CID71977270
Molecular FormulaC12H22F3N3OS
Molecular Weight313.39 g/mol
Exact Mass313.14
IUPAC NameN-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCSCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3OS/c1-9(8-20-3)16-11(19)18-6-4-17(5-7-18)10(2)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyPYLNTWPHZDFTSV-UHFFFAOYSA-N
XLogP2.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (CID 71977270) is N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is CSCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The InChIKey is PYLNTWPHZDFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3OS/c1-9(8-20-3)16-11(19)18-6-4-17(5-7-18)10(2)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,16,19).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide has a molecular weight of 313.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71977270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).