N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide

C83H53Cl8F4N11O5 — CID 161234742

IUPACN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESCc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1F.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F.[C-]#[N+]c1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H17ClN2O2.C21H15Cl2N3O.C20H10Cl3F2N3O.C20H11Cl2F2N3O/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17;1-24-18-9-2-14(3-10-18)12-20(27)26-21(15-4-6-16(22)7-5-15)19-11-8-17(23)13-25-19;21-12-2-4-18(27-9-12)19(10-1-3-14(22)15(23)5-10)28-20(29)11-6-16(24)13(8-26)17(25)7-11;21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h3-11,13,21H,1-2H3;2-11,13,21H,12H2,(H,26,27);1-7,9,19H,(H,28,29);1-8,10,19H,(H,27,28)/t;;2*19-/m..00/s1
InChIKeyUZFLPNOIHRTVLK-JVCCFLRESA-N
MW1644.02 g/mol
LogP21.33
Rot. Bonds17

About N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide

N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide (PubChem CID 161234742) has the molecular formula C83H53Cl8F4N11O5 and a molecular weight of 1644.02 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide
PubChem CID161234742
Molecular FormulaC83H53Cl8F4N11O5
Molecular Weight1644.02 g/mol
Exact Mass1639.17
IUPAC NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESCc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1F.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F.[C-]#[N+]c1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H17ClN2O2.C21H15Cl2N3O.C20H10Cl3F2N3O.C20H11Cl2F2N3O/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17;1-24-18-9-2-14(3-10-18)12-20(27)26-21(15-4-6-16(22)7-5-15)19-11-8-17(23)13-25-19;21-12-2-4-18(27-9-12)19(10-1-3-14(22)15(23)5-10)28-20(29)11-6-16(24)13(8-26)17(25)7-11;21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h3-11,13,21H,1-2H3;2-11,13,21H,12H2,(H,26,27);1-7,9,19H,(H,28,29);1-8,10,19H,(H,27,28)/t;;2*19-/m..00/s1
InChIKeyUZFLPNOIHRTVLK-JVCCFLRESA-N
XLogP21.33
TPSA240.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.02
LogP ≤ 521.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide (CID 161234742) is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide is Cc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1F.N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1F.[C-]#[N+]c1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide?
The InChIKey is UZFLPNOIHRTVLK-JVCCFLRESA-N. The full InChI is InChI=1S/C22H17ClN2O2.C21H15Cl2N3O.C20H10Cl3F2N3O.C20H11Cl2F2N3O/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17;1-24-18-9-2-14(3-10-18)12-20(27)26-21(15-4-6-16(22)7-5-15)19-11-8-17(23)13-25-19;21-12-2-4-18(27-9-12)19(10-1-3-14(22)15(23)5-10)28-20(29)11-6-16(24)13(8-26)17(25)7-11;21-13-3-1-11(2-4-13)19(18-6-5-14(22)10-26-18)27-20(28)12-7-16(23)15(9-25)17(24)8-12/h3-11,13,21H,1-2H3;2-11,13,21H,12H2,(H,26,27);1-7,9,19H,(H,28,29);1-8,10,19H,(H,27,28)/t;;2*19-/m..00/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide?
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide has a molecular weight of 1644.02 g/mol, XLogP of 21.33, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide;N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-2-(4-isocyanophenyl)acetamide;[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3,5-difluorobenzamide is sourced from PubChem (CID 161234742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).