(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H21ClF2N2O4S — CID 138466797

IUPAC(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CC2C[C@H]2N1C(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O4S/c1-11(15-9-18(25)16(23)10-17(15)24)26-21(28)20-8-13-7-19(13)27(20)22(29)12-4-3-5-14(6-12)32(2,30)31/h3-6,9-11,13,19-20H,7-8H2,1-2H3,(H,26,28)/t11-,13?,19-,20-/m1/s1
InChIKeyCGZKVSMSDQTOTQ-XGPGQVCISA-N
MW482.94 g/mol
LogP3.50
Rot. Bonds5

About (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138466797) has the molecular formula C22H21ClF2N2O4S and a molecular weight of 482.94 g/mol. Its IUPAC name is (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID138466797
Molecular FormulaC22H21ClF2N2O4S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CC2C[C@H]2N1C(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O4S/c1-11(15-9-18(25)16(23)10-17(15)24)26-21(28)20-8-13-7-19(13)27(20)22(29)12-4-3-5-14(6-12)32(2,30)31/h3-6,9-11,13,19-20H,7-8H2,1-2H3,(H,26,28)/t11-,13?,19-,20-/m1/s1
InChIKeyCGZKVSMSDQTOTQ-XGPGQVCISA-N
XLogP3.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138466797) is (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@H](NC(=O)[C@H]1CC2C[C@H]2N1C(=O)c1cccc(S(C)(=O)=O)c1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CGZKVSMSDQTOTQ-XGPGQVCISA-N. The full InChI is InChI=1S/C22H21ClF2N2O4S/c1-11(15-9-18(25)16(23)10-17(15)24)26-21(28)20-8-13-7-19(13)27(20)22(29)12-4-3-5-14(6-12)32(2,30)31/h3-6,9-11,13,19-20H,7-8H2,1-2H3,(H,26,28)/t11-,13?,19-,20-/m1/s1.
What are the key properties of (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138466797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).