N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

C22H15Cl2FN2O2 — CID 130293885

IUPACN-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1cc(Cl)ccc1[C@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN2O2/c1-29-20-11-17(24)8-9-18(20)21(13-4-6-16(23)7-5-13)27-22(28)14-2-3-15(12-26)19(25)10-14/h2-11,21H,1H3,(H,27,28)/t21-/m1/s1
InChIKeyWWFAYQYSFYVICP-OAQYLSRUSA-N
MW429.28 g/mol
LogP5.53
Rot. Bonds5

About N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130293885) has the molecular formula C22H15Cl2FN2O2 and a molecular weight of 429.28 g/mol. Its IUPAC name is N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130293885
Molecular FormulaC22H15Cl2FN2O2
Molecular Weight429.28 g/mol
Exact Mass428.05
IUPAC NameN-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESCOc1cc(Cl)ccc1[C@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2FN2O2/c1-29-20-11-17(24)8-9-18(20)21(13-4-6-16(23)7-5-13)27-22(28)14-2-3-15(12-26)19(25)10-14/h2-11,21H,1H3,(H,27,28)/t21-/m1/s1
InChIKeyWWFAYQYSFYVICP-OAQYLSRUSA-N
XLogP5.53
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-methoxybenzamide
CID 121264329
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288379
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288163
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
3-fluoro-4-methoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 100613122
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
CID 121264758

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (CID 130293885) is N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is COc1cc(Cl)ccc1[C@H](NC(=O)c1ccc(C#N)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is WWFAYQYSFYVICP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O2/c1-29-20-11-17(24)8-9-18(20)21(13-4-6-16(23)7-5-13)27-22(28)14-2-3-15(12-26)19(25)10-14/h2-11,21H,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 429.28 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130293885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).