N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide

C81H49Cl8F6N13O6 — CID 160877949

IUPACN-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ncc(Cl)cc2Cl)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2cnc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(F)c2)c2ncc(Cl)cc2Cl)cc1F
InChIInChI=1S/C21H14Cl2FN3O2.C21H15ClFN3O2.C20H10Cl2F3N3O.C19H10Cl3FN4O/c22-16-8-17(23)20(26-10-16)19(13-3-1-12(11-28)2-4-13)27-21(29)14-5-6-15(9-25)18(24)7-14;22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15;21-13-7-14(22)19(27-9-13)18(10-3-4-15(23)17(25)5-10)28-20(29)11-1-2-12(8-26)16(24)6-11;20-13-4-3-10(5-14(13)21)18(16-8-26-17(22)9-25-16)27-19(28)11-1-2-12(7-24)15(23)6-11/h1-8,10,19,28H,11H2,(H,27,29);1-9,11,20,27H,12H2,(H,26,28);1-7,9,18H,(H,28,29);1-6,8-9,18H,(H,27,28)/t19-;20-;2*18-/m0000/s1
InChIKeySMQMRNSOIBXFJO-JXFWGHGVSA-N
MW1697.98 g/mol
LogP18.33
Rot. Bonds18

About N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide

N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide (PubChem CID 160877949) has the molecular formula C81H49Cl8F6N13O6 and a molecular weight of 1697.98 g/mol. Its IUPAC name is N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide
PubChem CID160877949
Molecular FormulaC81H49Cl8F6N13O6
Molecular Weight1697.98 g/mol
Exact Mass1693.13
IUPAC NameN-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ncc(Cl)cc2Cl)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2cnc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(F)c2)c2ncc(Cl)cc2Cl)cc1F
InChIInChI=1S/C21H14Cl2FN3O2.C21H15ClFN3O2.C20H10Cl2F3N3O.C19H10Cl3FN4O/c22-16-8-17(23)20(26-10-16)19(13-3-1-12(11-28)2-4-13)27-21(29)14-5-6-15(9-25)18(24)7-14;22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15;21-13-7-14(22)19(27-9-13)18(10-3-4-15(23)17(25)5-10)28-20(29)11-1-2-12(8-26)16(24)6-11;20-13-4-3-10(5-14(13)21)18(16-8-26-17(22)9-25-16)27-19(28)11-1-2-12(7-24)15(23)6-11/h1-8,10,19,28H,11H2,(H,27,29);1-9,11,20,27H,12H2,(H,26,28);1-7,9,18H,(H,28,29);1-6,8-9,18H,(H,27,28)/t19-;20-;2*18-/m0000/s1
InChIKeySMQMRNSOIBXFJO-JXFWGHGVSA-N
XLogP18.33
TPSA316.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001697.98
LogP ≤ 518.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide (CID 160877949) is N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ncc(Cl)cc2Cl)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2cnc(Cl)cn2)cc1F.N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(F)c2)c2ncc(Cl)cc2Cl)cc1F.
What is the InChIKey of N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide?
The InChIKey is SMQMRNSOIBXFJO-JXFWGHGVSA-N. The full InChI is InChI=1S/C21H14Cl2FN3O2.C21H15ClFN3O2.C20H10Cl2F3N3O.C19H10Cl3FN4O/c22-16-8-17(23)20(26-10-16)19(13-3-1-12(11-28)2-4-13)27-21(29)14-5-6-15(9-25)18(24)7-14;22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15;21-13-7-14(22)19(27-9-13)18(10-3-4-15(23)17(25)5-10)28-20(29)11-1-2-12(8-26)16(24)6-11;20-13-4-3-10(5-14(13)21)18(16-8-26-17(22)9-25-16)27-19(28)11-1-2-12(7-24)15(23)6-11/h1-8,10,19,28H,11H2,(H,27,29);1-9,11,20,27H,12H2,(H,26,28);1-7,9,18H,(H,28,29);1-6,8-9,18H,(H,27,28)/t19-;20-;2*18-/m0000/s1.
What are the key properties of N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide?
N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide has a molecular weight of 1697.98 g/mol, XLogP of 18.33, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloropyrazin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide;N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-(3,4-difluorophenyl)methyl]-3-fluorobenzamide;4-cyano-N-[(S)-(3,5-dichloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 160877949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).