N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

C27H23Cl2FN2O3 — CID 90078028

IUPACN-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OC1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C27H23Cl2FN2O3/c1-32(27(34)25-21(29)3-2-4-22(25)30)23-8-6-14(19-12-15(26(31)33)5-7-20(19)28)13-24(23)35-18-10-16-9-17(16)11-18/h2-8,12-13,16-18H,9-11H2,1H3,(H2,31,33)/t16-,17+,18?
InChIKeyDUIXDTSBHJPLIP-JWTNVVGKSA-N
MW513.40 g/mol
LogP6.35
Rot. Bonds6

About N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90078028) has the molecular formula C27H23Cl2FN2O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90078028
Molecular FormulaC27H23Cl2FN2O3
Molecular Weight513.40 g/mol
Exact Mass512.11
IUPAC NameN-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OC1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C27H23Cl2FN2O3/c1-32(27(34)25-21(29)3-2-4-22(25)30)23-8-6-14(19-12-15(26(31)33)5-7-20(19)28)13-24(23)35-18-10-16-9-17(16)11-18/h2-8,12-13,16-18H,9-11H2,1H3,(H2,31,33)/t16-,17+,18?
InChIKeyDUIXDTSBHJPLIP-JWTNVVGKSA-N
XLogP6.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90078028) is N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OC1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is DUIXDTSBHJPLIP-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H23Cl2FN2O3/c1-32(27(34)25-21(29)3-2-4-22(25)30)23-8-6-14(19-12-15(26(31)33)5-7-20(19)28)13-24(23)35-18-10-16-9-17(16)11-18/h2-8,12-13,16-18H,9-11H2,1H3,(H2,31,33)/t16-,17+,18?.
What are the key properties of N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 513.40 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90078028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).