(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H20ClFN6O3 — CID 127031864

About (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 127031864) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 127031864
• Molecular Formula: C22H20ClFN6O3
• Molecular Weight: 470.89 g/mol
• Exact Mass: 470.13
• IUPAC Name: (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)c1ccccc1F
• InChI: InChI=1S/C22H20ClFN6O3/c23-14-5-6-18(30-11-26-27-28-30)12(7-14)9-25-21(32)19-16-8-13(16)10-29(19)22(33)20(31)15-3-1-2-4-17(15)24/h1-7,11,13,16,19-20,31H,8-10H2,(H,25,32)/t13-,16-,19+,20-/m1/s1
• InChIKey: SDTXRVWFXHQGMZ-LONLNUGOSA-N
• XLogP: 1.65
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.89
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 127031864) is (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)c1ccccc1F.

What is the InChIKey of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SDTXRVWFXHQGMZ-LONLNUGOSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c23-14-5-6-18(30-11-26-27-28-30)12(7-14)9-25-21(32)19-16-8-13(16)10-29(19)22(33)20(31)15-3-1-2-4-17(15)24/h1-7,11,13,16,19-20,31H,8-10H2,(H,25,32)/t13-,16-,19+,20-/m1/s1.

What are the key properties of (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 470.89 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 127031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).