N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide

C18H25F3N2O4S — CID 97339935

IUPACN-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O4S/c1-3-28(26,27)22(2)15-9-11-23(12-10-15)16(24)13-17(25,18(19,20)21)14-7-5-4-6-8-14/h4-8,15,25H,3,9-13H2,1-2H3/t17-/m0/s1
InChIKeyXGVLDCVWEWUOMM-KRWDZBQOSA-N
MW422.47 g/mol
LogP2.10
Rot. Bonds6

About N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide

N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide (PubChem CID 97339935) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide
PubChem CID97339935
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC NameN-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O4S/c1-3-28(26,27)22(2)15-9-11-23(12-10-15)16(24)13-17(25,18(19,20)21)14-7-5-4-6-8-14/h4-8,15,25H,3,9-13H2,1-2H3/t17-/m0/s1
InChIKeyXGVLDCVWEWUOMM-KRWDZBQOSA-N
XLogP2.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide (CID 97339935) is N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide?
The InChIKey is XGVLDCVWEWUOMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-3-28(26,27)22(2)15-9-11-23(12-10-15)16(24)13-17(25,18(19,20)21)14-7-5-4-6-8-14/h4-8,15,25H,3,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide?
N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 97339935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).