(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide

C26H28F6N2O2 — CID 52942011

IUPAC(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](C(=O)NC2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1
InChIKeyIKROAVAVBXVDKX-XVTZWQNCSA-N
MW514.51 g/mol
LogP5.98
Rot. Bonds7

About (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide (PubChem CID 52942011) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide
PubChem CID52942011
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](C(=O)NC2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1
InChIKeyIKROAVAVBXVDKX-XVTZWQNCSA-N
XLogP5.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide (CID 52942011) is (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](C(=O)NC2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide?
The InChIKey is IKROAVAVBXVDKX-XVTZWQNCSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1.
What are the key properties of (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide?
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide has a molecular weight of 514.51 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 (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-cyclopropyl-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 52942011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).