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

C22H20ClFN6O3 — CID 127032125

IUPAC(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1ccccc1F
InChIInChI=1S/C22H20ClFN6O3/c23-14-5-6-17(29-11-26-27-28-29)13(7-14)10-25-21(32)19-9-12-8-18(12)30(19)22(33)20(31)15-3-1-2-4-16(15)24/h1-7,11-12,18-20,31H,8-10H2,(H,25,32)/t12-,18-,19-,20+/m0/s1
InChIKeyMOPNSNLJEARISU-JLPLCBDJSA-N
MW470.89 g/mol
LogP1.79
Rot. Bonds6

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

(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 127032125) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID127032125
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1ccccc1F
InChIInChI=1S/C22H20ClFN6O3/c23-14-5-6-17(29-11-26-27-28-29)13(7-14)10-25-21(32)19-9-12-8-18(12)30(19)22(33)20(31)15-3-1-2-4-16(15)24/h1-7,11-12,18-20,31H,8-10H2,(H,25,32)/t12-,18-,19-,20+/m0/s1
InChIKeyMOPNSNLJEARISU-JLPLCBDJSA-N
XLogP1.79
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 127032125) is (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)c1ccccc1F.
What is the InChIKey of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MOPNSNLJEARISU-JLPLCBDJSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c23-14-5-6-17(29-11-26-27-28-29)13(7-14)10-25-21(32)19-9-12-8-18(12)30(19)22(33)20(31)15-3-1-2-4-16(15)24/h1-7,11-12,18-20,31H,8-10H2,(H,25,32)/t12-,18-,19-,20+/m0/s1.
What are the key properties of (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 470.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 127032125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).