N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide

C23H26F6N2O3S — CID 52949509

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NS(C)(=O)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F6N2O3S/c1-15(16-10-18(22(24,25)26)12-19(11-16)23(27,28)29)34-14-21(17-6-4-3-5-7-17)9-8-20(13-30-21)31-35(2,32)33/h3-7,10-12,15,20,30-31H,8-9,13-14H2,1-2H3/t15-,20+,21-/m1/s1
InChIKeyNWFGQNMZQBTILZ-GQWLDOHISA-N
MW524.53 g/mol
LogP5.00
Rot. Bonds7

About N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide (PubChem CID 52949509) has the molecular formula C23H26F6N2O3S and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide
PubChem CID52949509
Molecular FormulaC23H26F6N2O3S
Molecular Weight524.53 g/mol
Exact Mass524.16
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NS(C)(=O)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F6N2O3S/c1-15(16-10-18(22(24,25)26)12-19(11-16)23(27,28)29)34-14-21(17-6-4-3-5-7-17)9-8-20(13-30-21)31-35(2,32)33/h3-7,10-12,15,20,30-31H,8-9,13-14H2,1-2H3/t15-,20+,21-/m1/s1
InChIKeyNWFGQNMZQBTILZ-GQWLDOHISA-N
XLogP5.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide (CID 52949509) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NS(C)(=O)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide?
The InChIKey is NWFGQNMZQBTILZ-GQWLDOHISA-N. The full InChI is InChI=1S/C23H26F6N2O3S/c1-15(16-10-18(22(24,25)26)12-19(11-16)23(27,28)29)34-14-21(17-6-4-3-5-7-17)9-8-20(13-30-21)31-35(2,32)33/h3-7,10-12,15,20,30-31H,8-9,13-14H2,1-2H3/t15-,20+,21-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide has a molecular weight of 524.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 52949509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).