(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C22H27ClF3N5O3 — CID 176677343

About (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677343) has the molecular formula C22H27ClF3N5O3 and a molecular weight of 501.94 g/mol. Its IUPAC name is (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176677343
• Molecular Formula: C22H27ClF3N5O3
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.18
• IUPAC Name: (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: CC[C@@H](OCCOC(F)(F)F)[C@]12C[C@@H](C)C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(-n2nccn2)c1
• InChI: InChI=1S/C22H27ClF3N5O3/c1-3-19(33-8-9-34-22(24,25)26)21-12-14(2)10-16(13-21)30(21)20(32)29-15-4-5-17(23)18(11-15)31-27-6-7-28-31/h4-7,11,14,16,19H,3,8-10,12-13H2,1-2H3,(H,29,32)/t14-,16+,19+,21-/m0/s1
• InChIKey: ULPNHGVJKVSSDM-SSOMFZRPSA-N
• XLogP: 5.03
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677343) is (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC[C@@H](OCCOC(F)(F)F)[C@]12C[C@@H](C)C[C@H](C1)N2C(=O)Nc1ccc(Cl)c(-n2nccn2)c1.

What is the InChIKey of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is ULPNHGVJKVSSDM-SSOMFZRPSA-N. The full InChI is InChI=1S/C22H27ClF3N5O3/c1-3-19(33-8-9-34-22(24,25)26)21-12-14(2)10-16(13-21)30(21)20(32)29-15-4-5-17(23)18(11-15)31-27-6-7-28-31/h4-7,11,14,16,19H,3,8-10,12-13H2,1-2H3,(H,29,32)/t14-,16+,19+,21-/m0/s1.

What are the key properties of (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 501.94 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-[(1R)-1-[2-(trifluoromethoxy)ethoxy]propyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).