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

C22H16Cl3N3O2 — CID 130288500

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C22H16Cl3N3O2/c1-2-30-20-8-4-14(9-15(20)11-26)22(29)28-21(19-7-5-16(23)12-27-19)13-3-6-17(24)18(25)10-13/h3-10,12,21H,2H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyKDAIOONJRMFGKT-NRFANRHFSA-N
MW460.75 g/mol
LogP5.83
Rot. Bonds6

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

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide (PubChem CID 130288500) has the molecular formula C22H16Cl3N3O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide
PubChem CID130288500
Molecular FormulaC22H16Cl3N3O2
Molecular Weight460.75 g/mol
Exact Mass459.03
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)cc1C#N
InChIInChI=1S/C22H16Cl3N3O2/c1-2-30-20-8-4-14(9-15(20)11-26)22(29)28-21(19-7-5-16(23)12-27-19)13-3-6-17(24)18(25)10-13/h3-10,12,21H,2H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyKDAIOONJRMFGKT-NRFANRHFSA-N
XLogP5.83
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)formamido]-N-[(pyridin-4-yl)methyl]prop-2-enamide
CID 1954752
2-[(2,4-dichlorophenyl)methoxy]-N-(pyridin-2-ylmethyl)benzamide
CID 4784030
N-[2-(3-chlorophenyl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790676
F1260-0576
CID 2892093
4-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 134146168
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-4-carboxamide
CID 71499303
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
US11014963, Example 211
CID 137365680
5-chloro-2-phenylmethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 6463802
4-[4-[5-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
CID 141456070

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide (CID 130288500) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide is CCOc1ccc(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-ethoxybenzamide?
The InChIKey is KDAIOONJRMFGKT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16Cl3N3O2/c1-2-30-20-8-4-14(9-15(20)11-26)22(29)28-21(19-7-5-16(23)12-27-19)13-3-6-17(24)18(25)10-13/h3-10,12,21H,2H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-ethoxybenzamide has a molecular weight of 460.75 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-ethoxybenzamide is sourced from PubChem (CID 130288500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).