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

C21H12Cl2F2N2O — CID 121264206

IUPACN-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C21H12Cl2F2N2O/c22-15-5-3-12(4-6-15)20(17-8-7-16(23)10-19(17)25)27-21(28)13-1-2-14(11-26)18(24)9-13/h1-10,20H,(H,27,28)
InChIKeyTVIFPCNMZGNFFI-UHFFFAOYSA-N
MW417.24 g/mol
LogP5.66
Rot. Bonds4

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

N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 121264206) has the molecular formula C21H12Cl2F2N2O and a molecular weight of 417.24 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID121264206
Molecular FormulaC21H12Cl2F2N2O
Molecular Weight417.24 g/mol
Exact Mass416.03
IUPAC NameN-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C21H12Cl2F2N2O/c22-15-5-3-12(4-6-15)20(17-8-7-16(23)10-19(17)25)27-21(28)13-1-2-14(11-26)18(24)9-13/h1-10,20H,(H,27,28)
InChIKeyTVIFPCNMZGNFFI-UHFFFAOYSA-N
XLogP5.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.24
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288379
N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130293885
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-methoxybenzamide
CID 121264329
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
N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
CID 166687529
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
N-[(S)-(4-chlorophenyl)-phenylmethyl]-3-fluorobenzamide
CID 973229

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (CID 121264206) is N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2F)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is TVIFPCNMZGNFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F2N2O/c22-15-5-3-12(4-6-15)20(17-8-7-16(23)10-19(17)25)27-21(28)13-1-2-14(11-26)18(24)9-13/h1-10,20H,(H,27,28).
What are the key properties of N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 417.24 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 121264206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).