N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide

C27H25ClFN3O2 — CID 90078156

IUPACN-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc2N2CC3CC3C2)c1F
InChIInChI=1S/C27H25ClFN3O2/c1-15-4-3-5-20(25(15)29)27(34)31(2)23-9-7-16(12-24(23)32-13-18-10-19(18)14-32)21-11-17(26(30)33)6-8-22(21)28/h3-9,11-12,18-19H,10,13-14H2,1-2H3,(H2,30,33)
InChIKeyWPJNGQXRIDCIPV-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.29
Rot. Bonds5

About N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide

N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide (PubChem CID 90078156) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide
PubChem CID90078156
Molecular FormulaC27H25ClFN3O2
Molecular Weight477.97 g/mol
Exact Mass477.16
IUPAC NameN-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc2N2CC3CC3C2)c1F
InChIInChI=1S/C27H25ClFN3O2/c1-15-4-3-5-20(25(15)29)27(34)31(2)23-9-7-16(12-24(23)32-13-18-10-19(18)14-32)21-11-17(26(30)33)6-8-22(21)28/h3-9,11-12,18-19H,10,13-14H2,1-2H3,(H2,30,33)
InChIKeyWPJNGQXRIDCIPV-UHFFFAOYSA-N
XLogP5.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide?
The IUPAC name of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide (CID 90078156) is N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide.
What is the SMILES notation for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc2N2CC3CC3C2)c1F.
What is the InChIKey of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide?
The InChIKey is WPJNGQXRIDCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-15-4-3-5-20(25(15)29)27(34)31(2)23-9-7-16(12-24(23)32-13-18-10-19(18)14-32)21-11-17(26(30)33)6-8-22(21)28/h3-9,11-12,18-19H,10,13-14H2,1-2H3,(H2,30,33).
What are the key properties of N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide?
N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide has a molecular weight of 477.97 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 90078156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).