(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

C24H25F6N3O — CID 11547592

IUPAC(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCNN1C[C@H]2C[C@]2(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25F6N3O/c1-14(16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)32(3)21(34)22-12-19(22)13-33(31-2)20(22)15-7-5-4-6-8-15/h4-11,14,19-20,31H,12-13H2,1-3H3/t14-,19-,20+,22-/m1/s1
InChIKeyMCGFOAXHPLBHBE-POHZVDBMSA-N
MW485.47 g/mol
LogP5.44
Rot. Bonds5

About (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 11547592) has the molecular formula C24H25F6N3O and a molecular weight of 485.47 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID11547592
Molecular FormulaC24H25F6N3O
Molecular Weight485.47 g/mol
Exact Mass485.19
IUPAC Name(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCNN1C[C@H]2C[C@]2(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H25F6N3O/c1-14(16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)32(3)21(34)22-12-19(22)13-33(31-2)20(22)15-7-5-4-6-8-15/h4-11,14,19-20,31H,12-13H2,1-3H3/t14-,19-,20+,22-/m1/s1
InChIKeyMCGFOAXHPLBHBE-POHZVDBMSA-N
XLogP5.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 11547592) is (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is CNN1C[C@H]2C[C@]2(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is MCGFOAXHPLBHBE-POHZVDBMSA-N. The full InChI is InChI=1S/C24H25F6N3O/c1-14(16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)32(3)21(34)22-12-19(22)13-33(31-2)20(22)15-7-5-4-6-8-15/h4-11,14,19-20,31H,12-13H2,1-3H3/t14-,19-,20+,22-/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 11547592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).