2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide

C25H24Cl3N3O3 — CID 88958744

IUPAC2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
SMILESC/C(Cl)=C\C=C(/C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C25H24Cl3N3O3/c1-14(3-4-15(2)26)23(32)29-13-16-5-9-21(27)19(11-16)24(33)31-18-8-10-22(28)20(12-18)25(34)30-17-6-7-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/b14-3+,15-4+
InChIKeyYVCFIPXMOXMBIG-FWWDQBCFSA-N
MW520.84 g/mol
LogP5.84
Rot. Bonds8

About 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide

2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide (PubChem CID 88958744) has the molecular formula C25H24Cl3N3O3 and a molecular weight of 520.84 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
PubChem CID88958744
Molecular FormulaC25H24Cl3N3O3
Molecular Weight520.84 g/mol
Exact Mass519.09
IUPAC Name2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
SMILESC/C(Cl)=C\C=C(/C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C25H24Cl3N3O3/c1-14(3-4-15(2)26)23(32)29-13-16-5-9-21(27)19(11-16)24(33)31-18-8-10-22(28)20(12-18)25(34)30-17-6-7-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/b14-3+,15-4+
InChIKeyYVCFIPXMOXMBIG-FWWDQBCFSA-N
XLogP5.84
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide with MolForge

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Related Compounds

5-chloro-N-[[4-chloro-3-[[4-chloro-3-(cyclopropylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 52919212
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
CID 55836840
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 71890363
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
2-chloro-N-cyclopropyl-5-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzamide
CID 55836455
N'-[4-chloro-3-(cyclohexylcarbamoyl)phenyl]-N-(3-methoxycyclobutyl)oxamide
CID 167767569
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
5-[(2-amino-2-methylpentanoyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119713294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide (CID 88958744) is 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide is C/C(Cl)=C\C=C(/C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide?
The InChIKey is YVCFIPXMOXMBIG-FWWDQBCFSA-N. The full InChI is InChI=1S/C25H24Cl3N3O3/c1-14(3-4-15(2)26)23(32)29-13-16-5-9-21(27)19(11-16)24(33)31-18-8-10-22(28)20(12-18)25(34)30-17-6-7-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/b14-3+,15-4+.
What are the key properties of 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide?
2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide has a molecular weight of 520.84 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide is sourced from PubChem (CID 88958744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).