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

C25H28F6N2O2 — CID 10152358

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/m1/s1
InChIKeyOVKFQKXVHAJHEJ-XORNHQRDSA-N
MW502.50 g/mol
LogP5.98
Rot. Bonds7

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

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide (PubChem CID 10152358) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide
PubChem CID10152358
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/m1/s1
InChIKeyOVKFQKXVHAJHEJ-XORNHQRDSA-N
XLogP5.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]propanamide?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide (CID 10152358) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide is CCC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide?
The InChIKey is OVKFQKXVHAJHEJ-XORNHQRDSA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/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]propanamide?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]propanamide has a molecular weight of 502.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]propanamide is sourced from PubChem (CID 10152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).