N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide

C19H17Cl2N3O3 — CID 58433626

IUPACN-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
SMILESC[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1Cl)C(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H17Cl2N3O3/c1-11(25)18(24-14-8-7-13(9-22)16(20)17(14)21)15(26)10-23-19(27)12-5-3-2-4-6-12/h2-8,11,18,24-25H,10H2,1H3,(H,23,27)/t11-,18+/m0/s1
InChIKeyRSNPOPGXGUJKMZ-BBATYDOGSA-N
MW406.27 g/mol
LogP3.03
Rot. Bonds7

About N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide

N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide (PubChem CID 58433626) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
PubChem CID58433626
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC NameN-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
SMILESC[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1Cl)C(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H17Cl2N3O3/c1-11(25)18(24-14-8-7-13(9-22)16(20)17(14)21)15(26)10-23-19(27)12-5-3-2-4-6-12/h2-8,11,18,24-25H,10H2,1H3,(H,23,27)/t11-,18+/m0/s1
InChIKeyRSNPOPGXGUJKMZ-BBATYDOGSA-N
XLogP3.03
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide;2,3-dichloro-4-[[(1R,2S)-1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]benzonitrile;oxolane
CID 157072742
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
CID 90153277
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide?
The IUPAC name of N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide (CID 58433626) is N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide.
What is the SMILES notation for N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide?
The canonical SMILES for N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide is C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1Cl)C(=O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide?
The InChIKey is RSNPOPGXGUJKMZ-BBATYDOGSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-11(25)18(24-14-8-7-13(9-22)16(20)17(14)21)15(26)10-23-19(27)12-5-3-2-4-6-12/h2-8,11,18,24-25H,10H2,1H3,(H,23,27)/t11-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide?
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide has a molecular weight of 406.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide is sourced from PubChem (CID 58433626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).