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

C23H20Cl2F2N6O4 — CID 25154372

IUPAC(1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-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)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-17(32-10-29-30-31-32)13(4-14)9-28-21(35)19-7-11-6-18(11)33(19)22(36)20(34)12-3-15(25)8-16(5-12)37-23(26)27/h1-5,8,10-11,18-20,23,34H,6-7,9H2,(H,28,35)/t11-,18-,19-,20+/m0/s1
InChIKeyINVLNCPACYQXIR-MVJVHMHOSA-N
MW553.35 g/mol
LogP2.91
Rot. Bonds8

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

(1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 25154372) has the molecular formula C23H20Cl2F2N6O4 and a molecular weight of 553.35 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID25154372
Molecular FormulaC23H20Cl2F2N6O4
Molecular Weight553.35 g/mol
Exact Mass552.09
IUPAC Name(1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-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)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-17(32-10-29-30-31-32)13(4-14)9-28-21(35)19-7-11-6-18(11)33(19)22(36)20(34)12-3-15(25)8-16(5-12)37-23(26)27/h1-5,8,10-11,18-20,23,34H,6-7,9H2,(H,28,35)/t11-,18-,19-,20+/m0/s1
InChIKeyINVLNCPACYQXIR-MVJVHMHOSA-N
XLogP2.91
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-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)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 25154372) is (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-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)c1cc(Cl)cc(OC(F)F)c1.
What is the InChIKey of (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is INVLNCPACYQXIR-MVJVHMHOSA-N. The full InChI is InChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-17(32-10-29-30-31-32)13(4-14)9-28-21(35)19-7-11-6-18(11)33(19)22(36)20(34)12-3-15(25)8-16(5-12)37-23(26)27/h1-5,8,10-11,18-20,23,34H,6-7,9H2,(H,28,35)/t11-,18-,19-,20+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 553.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 25154372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).