N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide

C25H26F6N2O2 — CID 162546918

IUPACN-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
SMILESCCC(=O)N[C@@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N1C2
InChIInChI=1S/C25H26F6N2O2/c1-3-21(34)32-23-10-9-22(33(23)14-23,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,22-,23+,33?/m1/s1
InChIKeyNOSVFPZYWNNCOE-WFYQCDBOSA-N
MW500.48 g/mol
LogP6.03
Rot. Bonds7

About N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide

N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide (PubChem CID 162546918) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
PubChem CID162546918
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC NameN-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
SMILESCCC(=O)N[C@@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N1C2
InChIInChI=1S/C25H26F6N2O2/c1-3-21(34)32-23-10-9-22(33(23)14-23,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,22-,23+,33?/m1/s1
InChIKeyNOSVFPZYWNNCOE-WFYQCDBOSA-N
XLogP6.03
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide?
The IUPAC name of N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide (CID 162546918) is N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide.
What is the SMILES notation for N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide?
The canonical SMILES for N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide is CCC(=O)N[C@@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N1C2.
What is the InChIKey of N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide?
The InChIKey is NOSVFPZYWNNCOE-WFYQCDBOSA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-3-21(34)32-23-10-9-22(33(23)14-23,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,22-,23+,33?/m1/s1.
What are the key properties of N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide?
N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide has a molecular weight of 500.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide is sourced from PubChem (CID 162546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).