N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C24H17Cl5N4O3 — CID 122618295

IUPACN-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)n1
InChIInChI=1S/C24H17Cl5N4O3/c1-11(34)30-18-3-2-4-19(32-18)33-22(35)16-10-15(5-6-17(16)27)31-23(36)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21H,1H3,(H,31,36)(H2,30,32,33,34,35)/t20-,21+/m1/s1
InChIKeySVFITCDQZQXNNF-RTWAWAEBSA-N
MW586.69 g/mol
LogP6.78
Rot. Bonds6

About N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618295) has the molecular formula C24H17Cl5N4O3 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID122618295
Molecular FormulaC24H17Cl5N4O3
Molecular Weight586.69 g/mol
Exact Mass583.97
IUPAC NameN-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)n1
InChIInChI=1S/C24H17Cl5N4O3/c1-11(34)30-18-3-2-4-19(32-18)33-22(35)16-10-15(5-6-17(16)27)31-23(36)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21H,1H3,(H,31,36)(H2,30,32,33,34,35)/t20-,21+/m1/s1
InChIKeySVFITCDQZQXNNF-RTWAWAEBSA-N
XLogP6.78
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate
CID 122630315
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 122630358
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)benzamide
CID 122619417
2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 146269473
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122619381
N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140860060
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-quinolin-7-ylbenzamide
CID 122619097
2,2-dichloro-N-[4-chloro-3-[(pyridin-2-ylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418395
2-chloro-N-(5-cyano-2-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619245
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide
CID 122617818
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 122619293

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618295) is N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is CC(=O)Nc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)n1.
What is the InChIKey of N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is SVFITCDQZQXNNF-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H17Cl5N4O3/c1-11(34)30-18-3-2-4-19(32-18)33-22(35)16-10-15(5-6-17(16)27)31-23(36)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21H,1H3,(H,31,36)(H2,30,32,33,34,35)/t20-,21+/m1/s1.
What are the key properties of N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 586.69 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-2-pyridinyl)-2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).