N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C17H23F3N2O3S — CID 170638639

IUPACN-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESC=CCOC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3S/c1-2-10-25-13-15-12-22(11-14-6-4-3-5-7-14)9-8-16(15)21-26(23,24)17(18,19)20/h2-7,15-16,21H,1,8-13H2/t15-,16-/m0/s1
InChIKeyQVOWSYWLQRCDGZ-HOTGVXAUSA-N
MW392.44 g/mol
LogP2.52
Rot. Bonds8

About N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 170638639) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID170638639
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESC=CCOC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3S/c1-2-10-25-13-15-12-22(11-14-6-4-3-5-7-14)9-8-16(15)21-26(23,24)17(18,19)20/h2-7,15-16,21H,1,8-13H2/t15-,16-/m0/s1
InChIKeyQVOWSYWLQRCDGZ-HOTGVXAUSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2,5-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 133137059
N-(1-benzylpiperidin-4-yl)-1,1,1-trifluoromethanesulfonamide
CID 11727019
(2-Benzyl-2-azabicyclo[2.2.2]oct-7-en-6-yl)methyl trifluoromethanesulfonate
CID 117916272
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638574
N-[(3R,4S)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638576
N-[(3R,4S)-1-benzyl-3-[[4-(methylidene-lambda3-bromanyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638588
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-(trifluoromethylsulfanyl)piperidin-4-amine
CID 170638678
N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 176829118
N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-sulfonamide
CID 75372260
(3R)-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-sulfonamide
CID 97214708
(3S)-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-sulfonamide
CID 97214709
N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97482380

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 170638639) is N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is C=CCOC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QVOWSYWLQRCDGZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-2-10-25-13-15-12-22(11-14-6-4-3-5-7-14)9-8-16(15)21-26(23,24)17(18,19)20/h2-7,15-16,21H,1,8-13H2/t15-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 392.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 170638639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).