N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

C22H15Cl2FN2O2 — CID 130288379

IUPACN-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2CO)cc1F
InChIInChI=1S/C22H15Cl2FN2O2/c23-17-5-3-13(4-6-17)21(19-8-7-18(24)9-16(19)12-28)27-22(29)14-1-2-15(11-26)20(25)10-14/h1-10,21,28H,12H2,(H,27,29)/t21-/m0/s1
InChIKeyDRDGZWCCUGNLJT-NRFANRHFSA-N
MW429.28 g/mol
LogP5.02
Rot. Bonds5

About N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130288379) has the molecular formula C22H15Cl2FN2O2 and a molecular weight of 429.28 g/mol. Its IUPAC name is N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130288379
Molecular FormulaC22H15Cl2FN2O2
Molecular Weight429.28 g/mol
Exact Mass428.05
IUPAC NameN-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2CO)cc1F
InChIInChI=1S/C22H15Cl2FN2O2/c23-17-5-3-13(4-6-17)21(19-8-7-18(24)9-16(19)12-28)27-22(29)14-1-2-15(11-26)20(25)10-14/h1-10,21,28H,12H2,(H,27,29)/t21-/m0/s1
InChIKeyDRDGZWCCUGNLJT-NRFANRHFSA-N
XLogP5.02
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
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-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
CID 166687529
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
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-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (CID 130288379) is N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2CO)cc1F.
What is the InChIKey of N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is DRDGZWCCUGNLJT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O2/c23-17-5-3-13(4-6-17)21(19-8-7-18(24)9-16(19)12-28)27-22(29)14-1-2-15(11-26)20(25)10-14/h1-10,21,28H,12H2,(H,27,29)/t21-/m0/s1.
What are the key properties of N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 429.28 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130288379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).