(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C18H23F3N2O2 — CID 86293693

IUPAC(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C18H23F3N2O2/c1-10-6-11(18(19,20)21)4-5-14(10)25-9-17(2,3)23-16(24)15-12-7-22-8-13(12)15/h4-6,12-13,15,22H,7-9H2,1-3H3,(H,23,24)/t12-,13+,15?
InChIKeyDGVLSOBRSPZUTL-NNQSOWQGSA-N
MW356.39 g/mol
LogP2.75
Rot. Bonds5

About (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86293693) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86293693
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C18H23F3N2O2/c1-10-6-11(18(19,20)21)4-5-14(10)25-9-17(2,3)23-16(24)15-12-7-22-8-13(12)15/h4-6,12-13,15,22H,7-9H2,1-3H3,(H,23,24)/t12-,13+,15?
InChIKeyDGVLSOBRSPZUTL-NNQSOWQGSA-N
XLogP2.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86293693) is (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc(C(F)(F)F)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is DGVLSOBRSPZUTL-NNQSOWQGSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-10-6-11(18(19,20)21)4-5-14(10)25-9-17(2,3)23-16(24)15-12-7-22-8-13(12)15/h4-6,12-13,15,22H,7-9H2,1-3H3,(H,23,24)/t12-,13+,15?.
What are the key properties of (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86293693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).