N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide

C29H21ClFN3O3 — CID 19072641

IUPACN-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2F)c(C)c(Cl)c1Oc1ccc(C#N)cc1-c1ccccc1
InChIInChI=1S/C29H21ClFN3O3/c1-17-14-24(33-29(36)34-28(35)21-10-6-7-11-23(21)31)18(2)26(30)27(17)37-25-13-12-19(16-32)15-22(25)20-8-4-3-5-9-20/h3-15H,1-2H3,(H2,33,34,35,36)
InChIKeyNYUCZQROETWOTA-UHFFFAOYSA-N
MW513.96 g/mol
LogP7.39
Rot. Bonds5

About N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide

N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide (PubChem CID 19072641) has the molecular formula C29H21ClFN3O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide
PubChem CID19072641
Molecular FormulaC29H21ClFN3O3
Molecular Weight513.96 g/mol
Exact Mass513.13
IUPAC NameN-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2F)c(C)c(Cl)c1Oc1ccc(C#N)cc1-c1ccccc1
InChIInChI=1S/C29H21ClFN3O3/c1-17-14-24(33-29(36)34-28(35)21-10-6-7-11-23(21)31)18(2)26(30)27(17)37-25-13-12-19(16-32)15-22(25)20-8-4-3-5-9-20/h3-15H,1-2H3,(H2,33,34,35,36)
InChIKeyNYUCZQROETWOTA-UHFFFAOYSA-N
XLogP7.39
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.96
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[3-chloro-4-(4-cyano-2-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14820748
N-[[3-chloro-4-(4-chloro-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-methoxybenzamide
CID 19072789
2-chloro-N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072639
2-chloro-N-[[3-chloro-4-(2,4-dimethylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14626055
N-[[3-chloro-4-(2-chloro-4-fluorophenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626084
N-[[4-(4-bromo-2,3-dimethylphenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626021
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626040
N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626064
N-(5-cyano-2-methylphenyl)-2-fluorobenzamide
CID 47475835
N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072643
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073071
N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
CID 19072923

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide?
The IUPAC name of N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide (CID 19072641) is N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide is Cc1cc(NC(=O)NC(=O)c2ccccc2F)c(C)c(Cl)c1Oc1ccc(C#N)cc1-c1ccccc1.
What is the InChIKey of N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide?
The InChIKey is NYUCZQROETWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O3/c1-17-14-24(33-29(36)34-28(35)21-10-6-7-11-23(21)31)18(2)26(30)27(17)37-25-13-12-19(16-32)15-22(25)20-8-4-3-5-9-20/h3-15H,1-2H3,(H2,33,34,35,36).
What are the key properties of N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide?
N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide has a molecular weight of 513.96 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-cyano-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-fluorobenzamide is sourced from PubChem (CID 19072641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).