N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride

C14H27ClF3N3O3S — CID 119785687

IUPACN-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C14H26F3N3O3S.ClH/c1-10(2)8-12(18)13(21)19-6-4-11(5-7-19)20(24(3,22)23)9-14(15,16)17;/h10-12H,4-9,18H2,1-3H3;1H/t12-;/m0./s1
InChIKeyHLTYLTNRUKQODP-YDALLXLXSA-N
MW409.90 g/mol
LogP1.60
Rot. Bonds6

About N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride

N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride (PubChem CID 119785687) has the molecular formula C14H27ClF3N3O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride
PubChem CID119785687
Molecular FormulaC14H27ClF3N3O3S
Molecular Weight409.90 g/mol
Exact Mass409.14
IUPAC NameN-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C14H26F3N3O3S.ClH/c1-10(2)8-12(18)13(21)19-6-4-11(5-7-19)20(24(3,22)23)9-14(15,16)17;/h10-12H,4-9,18H2,1-3H3;1H/t12-;/m0./s1
InChIKeyHLTYLTNRUKQODP-YDALLXLXSA-N
XLogP1.60
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride?
The IUPAC name of N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride (CID 119785687) is N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride is CC(C)C[C@H](N)C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1.Cl.
What is the InChIKey of N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride?
The InChIKey is HLTYLTNRUKQODP-YDALLXLXSA-N. The full InChI is InChI=1S/C14H26F3N3O3S.ClH/c1-10(2)8-12(18)13(21)19-6-4-11(5-7-19)20(24(3,22)23)9-14(15,16)17;/h10-12H,4-9,18H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride?
N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride has a molecular weight of 409.90 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 119785687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).