(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide

C25H26F6N2O2 — CID 20722828

IUPAC(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)35-21-9-8-20-19(22(34)32-2)13-23(21,33-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,33H,8-9,13H2,1-2H3,(H,32,34)/t14?,19-,20+,21-,23-/m0/s1
InChIKeyCTKVSFGJBXFNOV-FPTVCQIWSA-N
MW500.48 g/mol
LogP5.58
Rot. Bonds5

About (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide

(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722828) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722828
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC Name(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O2/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)35-21-9-8-20-19(22(34)32-2)13-23(21,33-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,33H,8-9,13H2,1-2H3,(H,32,34)/t14?,19-,20+,21-,23-/m0/s1
InChIKeyCTKVSFGJBXFNOV-FPTVCQIWSA-N
XLogP5.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722828) is (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide is CNC(=O)[C@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is CTKVSFGJBXFNOV-FPTVCQIWSA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-14(15-10-17(24(26,27)28)12-18(11-15)25(29,30)31)35-21-9-8-20-19(22(34)32-2)13-23(21,33-20)16-6-4-3-5-7-16/h3-7,10-12,14,19-21,33H,8-9,13H2,1-2H3,(H,32,34)/t14?,19-,20+,21-,23-/m0/s1.
What are the key properties of (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).