N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

C16H22F3N3O3S — CID 97249030

IUPACN-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CCN1CC(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-21(8-9-22(12)11-16(17,18)19)15(23)13-6-4-5-7-14(13)20(2)26(3,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyYXKYEMCLTJJGQB-GFCCVEGCSA-N
MW393.43 g/mol
LogP1.79
Rot. Bonds4

About N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 97249030) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID97249030
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC NameN-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CCN1CC(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-12-10-21(8-9-22(12)11-16(17,18)19)15(23)13-6-4-5-7-14(13)20(2)26(3,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyYXKYEMCLTJJGQB-GFCCVEGCSA-N
XLogP1.79
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (CID 97249030) is N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is C[C@@H]1CN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CCN1CC(F)(F)F.
What is the InChIKey of N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is YXKYEMCLTJJGQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-12-10-21(8-9-22(12)11-16(17,18)19)15(23)13-6-4-5-7-14(13)20(2)26(3,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 97249030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).