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

C13H22F3N3OS — CID 99850757

IUPAC(3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NC[C@H]2CCCS2)CCN1CC(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11+/m0/s1
InChIKeyFVQWCCVWQAAVJC-WDEREUQCSA-N
MW325.40 g/mol
LogP2.16
Rot. Bonds3

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

(3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 99850757) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID99850757
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name(3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NC[C@H]2CCCS2)CCN1CC(F)(F)F
InChIInChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11+/m0/s1
InChIKeyFVQWCCVWQAAVJC-WDEREUQCSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 99850757) is (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C[C@H]1CN(C(=O)NC[C@H]2CCCS2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is FVQWCCVWQAAVJC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-10-8-18(4-5-19(10)9-13(14,15)16)12(20)17-7-11-3-2-6-21-11/h10-11H,2-9H2,1H3,(H,17,20)/t10-,11+/m0/s1.
What are the key properties of (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[[(2R)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 99850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).