N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide

C24H19Cl3N4O3 — CID 130289297

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide
SMILESCN(C)C(=O)COc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C24H19Cl3N4O3/c1-31(2)22(32)13-34-21-8-4-15(9-16(21)11-28)24(33)30-23(20-7-5-17(25)12-29-20)14-3-6-18(26)19(27)10-14/h3-10,12,23H,13H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyWIFOUTAKUIKPND-QHCPKHFHSA-N
MW517.80 g/mol
LogP4.90
Rot. Bonds7

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide (PubChem CID 130289297) has the molecular formula C24H19Cl3N4O3 and a molecular weight of 517.80 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide
PubChem CID130289297
Molecular FormulaC24H19Cl3N4O3
Molecular Weight517.80 g/mol
Exact Mass516.05
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide
SMILESCN(C)C(=O)COc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C24H19Cl3N4O3/c1-31(2)22(32)13-34-21-8-4-15(9-16(21)11-28)24(33)30-23(20-7-5-17(25)12-29-20)14-3-6-18(26)19(27)10-14/h3-10,12,23H,13H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyWIFOUTAKUIKPND-QHCPKHFHSA-N
XLogP4.90
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide with MolForge

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Related Compounds

Luf7244
CID 127042386
N-[2-(3-chlorophenyl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790676
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499452
US10323029, Generic formula 52505 IB
CID 130288501
US11034691, CYM generic formula 52725 IB
CID 130293977
US10323029, Generic formula 52530 IB
CID 130288174
US10323029, Generic formula 52552 IB
CID 130288177
US10323029, Generic formula 52646
CID 130288368
US10323029, Generic formula 52475 IB
CID 130288500
US10323029, Generic formula 52507 IB
CID 130288515
US10323029, Generic formula 52504 IB
CID 130289289
US10323029, Generic formula 52508 IB
CID 130289290

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide (CID 130289297) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide is CN(C)C(=O)COc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide?
The InChIKey is WIFOUTAKUIKPND-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19Cl3N4O3/c1-31(2)22(32)13-34-21-8-4-15(9-16(21)11-28)24(33)30-23(20-7-5-17(25)12-29-20)14-3-6-18(26)19(27)10-14/h3-10,12,23H,13H2,1-2H3,(H,30,33)/t23-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide has a molecular weight of 517.80 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 130289297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).