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

C13H24F3N3O2S — CID 97248912

IUPAC(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCC[C@@H](C)[S@](C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20)/t10-,11-,22+/m1/s1
InChIKeyVYGNRWKCCRVOCF-RUYXUOGBSA-N
MW343.42 g/mol
LogP1.42
Rot. Bonds5

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

(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 97248912) has the molecular formula C13H24F3N3O2S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID97248912
Molecular FormulaC13H24F3N3O2S
Molecular Weight343.42 g/mol
Exact Mass343.15
IUPAC Name(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCC[C@@H](C)[S@](C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20)/t10-,11-,22+/m1/s1
InChIKeyVYGNRWKCCRVOCF-RUYXUOGBSA-N
XLogP1.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 97248912) is (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C[C@@H]1CN(C(=O)NCC[C@@H](C)[S@](C)=O)CCN1CC(F)(F)F.
What is the InChIKey of (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is VYGNRWKCCRVOCF-RUYXUOGBSA-N. The full InChI is InChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20)/t10-,11-,22+/m1/s1.
What are the key properties of (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 97248912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).