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

C23H20Cl2F2N6O4 — CID 68952699

IUPAC(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)C(O)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-18(33-10-29-30-31-33)12(4-14)8-28-21(35)19-17-6-13(17)9-32(19)22(36)20(34)11-3-15(25)7-16(5-11)37-23(26)27/h1-5,7,10,13,17,19-20,23,34H,6,8-9H2,(H,28,35)/t13-,17-,19-,20?/m0/s1
InChIKeyINYVPQRZEDLGPR-GGSXHHBNSA-N
MW553.35 g/mol
LogP2.77
Rot. Bonds8

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

(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 68952699) has the molecular formula C23H20Cl2F2N6O4 and a molecular weight of 553.35 g/mol. Its IUPAC name is (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID68952699
Molecular FormulaC23H20Cl2F2N6O4
Molecular Weight553.35 g/mol
Exact Mass552.09
IUPAC Name(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)C(O)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-18(33-10-29-30-31-33)12(4-14)8-28-21(35)19-17-6-13(17)9-32(19)22(36)20(34)11-3-15(25)7-16(5-11)37-23(26)27/h1-5,7,10,13,17,19-20,23,34H,6,8-9H2,(H,28,35)/t13-,17-,19-,20?/m0/s1
InChIKeyINYVPQRZEDLGPR-GGSXHHBNSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 68952699) is (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-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(O)c1cc(Cl)cc(OC(F)F)c1.
What is the InChIKey of (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is INYVPQRZEDLGPR-GGSXHHBNSA-N. The full InChI is InChI=1S/C23H20Cl2F2N6O4/c24-14-1-2-18(33-10-29-30-31-33)12(4-14)8-28-21(35)19-17-6-13(17)9-32(19)22(36)20(34)11-3-15(25)7-16(5-11)37-23(26)27/h1-5,7,10,13,17,19-20,23,34H,6,8-9H2,(H,28,35)/t13-,17-,19-,20?/m0/s1.
What are the key properties of (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 553.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 68952699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).