N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C20H26BrF3N2O3S — CID 170638574

IUPACN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1)C(F)(F)F
InChIInChI=1S/C20H26BrF3N2O3S/c21-17-6-8-18(9-7-17)29-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-30(27,28)20(22,23)24/h1-6,16,18-19,25H,7-14H2/t16-,18?,19-/m0/s1
InChIKeyJMTYZQYQZBYWHY-NMBLWERJSA-N
MW511.40 g/mol
LogP4.16
Rot. Bonds7

About N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 170638574) has the molecular formula C20H26BrF3N2O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID170638574
Molecular FormulaC20H26BrF3N2O3S
Molecular Weight511.40 g/mol
Exact Mass510.08
IUPAC NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1)C(F)(F)F
InChIInChI=1S/C20H26BrF3N2O3S/c21-17-6-8-18(9-7-17)29-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-30(27,28)20(22,23)24/h1-6,16,18-19,25H,7-14H2/t16-,18?,19-/m0/s1
InChIKeyJMTYZQYQZBYWHY-NMBLWERJSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(3R,4S)-1-benzyl-3-(prop-2-enoxymethyl)piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 170638639
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-[3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidin-4-yl]methanesulfonamide
CID 167138047
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638487
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638491
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane
CID 170638526
N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide
CID 170638533
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638615
1-Benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-amine;ethane
CID 170638619

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 170638574) is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1)C(F)(F)F.
What is the InChIKey of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JMTYZQYQZBYWHY-NMBLWERJSA-N. The full InChI is InChI=1S/C20H26BrF3N2O3S/c21-17-6-8-18(9-7-17)29-14-16-13-26(12-15-4-2-1-3-5-15)11-10-19(16)25-30(27,28)20(22,23)24/h1-6,16,18-19,25H,7-14H2/t16-,18?,19-/m0/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 511.40 g/mol, XLogP of 4.16, 7 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-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 170638574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).