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

C24H22Cl3N3O3 — CID 130289290

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H22Cl3N3O3/c1-14-10-16(5-9-21(14)33-13-22(31)30(2)3)24(32)29-23(20-8-6-17(25)12-28-20)15-4-7-18(26)19(27)11-15/h4-12,23H,13H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyQHLMOBQGYYRJPU-QHCPKHFHSA-N
MW506.82 g/mol
LogP5.34
Rot. Bonds7

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

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide (PubChem CID 130289290) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide
PubChem CID130289290
Molecular FormulaC24H22Cl3N3O3
Molecular Weight506.82 g/mol
Exact Mass505.07
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H22Cl3N3O3/c1-14-10-16(5-9-21(14)33-13-22(31)30(2)3)24(32)29-23(20-8-6-17(25)12-28-20)15-4-7-18(26)19(27)11-15/h4-12,23H,13H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyQHLMOBQGYYRJPU-QHCPKHFHSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]acetamide
CID 24765210
Luf7244
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(2Z)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)formamido]-N-[(pyridin-4-yl)methyl]prop-2-enamide
CID 1954752
N-[2-(3-chlorophenyl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790676
F1260-0576
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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
5-chloro-2-phenylmethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 6463802
5-chloro-2-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165502
4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 122189456

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide (CID 130289290) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide is Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide?
The InChIKey is QHLMOBQGYYRJPU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-14-10-16(5-9-21(14)33-13-22(31)30(2)3)24(32)29-23(20-8-6-17(25)12-28-20)15-4-7-18(26)19(27)11-15/h4-12,23H,13H2,1-3H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide has a molecular weight of 506.82 g/mol, XLogP of 5.34, 7 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-[2-(dimethylamino)-2-oxoethoxy]-3-methylbenzamide is sourced from PubChem (CID 130289290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).