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

C21H14Cl3N3O2 — CID 130288174

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N
InChIInChI=1S/C21H14Cl3N3O2/c1-29-19-9-13(2-3-14(19)10-25)21(28)27-20(18-7-5-15(22)11-26-18)12-4-6-16(23)17(24)8-12/h2-9,11,20H,1H3,(H,27,28)/t20-/m0/s1
InChIKeyKLIRFQNFFXBULP-FQEVSTJZSA-N
MW446.72 g/mol
LogP5.44
Rot. Bonds5

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

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide (PubChem CID 130288174) has the molecular formula C21H14Cl3N3O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide
PubChem CID130288174
Molecular FormulaC21H14Cl3N3O2
Molecular Weight446.72 g/mol
Exact Mass445.02
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N
InChIInChI=1S/C21H14Cl3N3O2/c1-29-19-9-13(2-3-14(19)10-25)21(28)27-20(18-7-5-15(22)11-26-18)12-4-6-16(23)17(24)8-12/h2-9,11,20H,1H3,(H,27,28)/t20-/m0/s1
InChIKeyKLIRFQNFFXBULP-FQEVSTJZSA-N
XLogP5.44
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 87481281
[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-[2-(3-methoxyphenyl)-4-pyridinyl]methanone
CID 137635009
N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155525357
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-2-carboxamide
CID 71499452
US10343992, Example 39
CID 122590639
US10323029, Generic formula 52505 IB
CID 130288501
US10323029, Generic formula 52740 IB
CID 130293119
US11034691, CYM generic formula 52725 IB
CID 130293977
4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532629
US9663508, Example 793
CID 117993928
N-(3,4-dichlorobenzyl)-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363517

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide (CID 130288174) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1C#N.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide?
The InChIKey is KLIRFQNFFXBULP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2/c1-29-19-9-13(2-3-14(19)10-25)21(28)27-20(18-7-5-15(22)11-26-18)12-4-6-16(23)17(24)8-12/h2-9,11,20H,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-methoxybenzamide has a molecular weight of 446.72 g/mol, XLogP of 5.44, 5 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]-4-cyano-3-methoxybenzamide is sourced from PubChem (CID 130288174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).