4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide

C29H32FN3O3 — CID 143796406

IUPAC4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide
SMILESCC1CC=C(/C(=C\C2C=CC(C(=O)NCc3ccc(C(N)=O)cc3)=CC2C)C(=O)NC2CC2)C=C1F
InChIInChI=1S/C29H32FN3O3/c1-17-3-6-22(15-26(17)30)25(29(36)33-24-11-12-24)14-21-9-10-23(13-18(21)2)28(35)32-16-19-4-7-20(8-5-19)27(31)34/h4-10,13-15,17-18,21,24H,3,11-12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)/b25-14+
InChIKeyCBGSQHVFSXTYRG-AFUMVMLFSA-N
MW489.59 g/mol
LogP4.17
Rot. Bonds8

About 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide

4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide (PubChem CID 143796406) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide
PubChem CID143796406
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide
SMILESCC1CC=C(/C(=C\C2C=CC(C(=O)NCc3ccc(C(N)=O)cc3)=CC2C)C(=O)NC2CC2)C=C1F
InChIInChI=1S/C29H32FN3O3/c1-17-3-6-22(15-26(17)30)25(29(36)33-24-11-12-24)14-21-9-10-23(13-18(21)2)28(35)32-16-19-4-7-20(8-5-19)27(31)34/h4-10,13-15,17-18,21,24H,3,11-12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)/b25-14+
InChIKeyCBGSQHVFSXTYRG-AFUMVMLFSA-N
XLogP4.17
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide with MolForge

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Related Compounds

4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide
CID 70265458
4-[[[4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575500
4-[[(4-methylcyclohexyl)amino]methyl]benzamide
CID 28579759
4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 87568790
4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide
CID 123482395
4-[[[4-[(E)-3-(cyclopropylamino)-2-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575493
4-(acetamidomethyl)-N-(4-methylcyclohexyl)benzamide
CID 17431349
4-[(carbamoylamino)methyl]-N-(3-methylcyclopentyl)benzamide
CID 114549437
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
4-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]benzamide
CID 63898951
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide (CID 143796406) is 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide is CC1CC=C(/C(=C\C2C=CC(C(=O)NCc3ccc(C(N)=O)cc3)=CC2C)C(=O)NC2CC2)C=C1F.
What is the InChIKey of 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide?
The InChIKey is CBGSQHVFSXTYRG-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-17-3-6-22(15-26(17)30)25(29(36)33-24-11-12-24)14-21-9-10-23(13-18(21)2)28(35)32-16-19-4-7-20(8-5-19)27(31)34/h4-10,13-15,17-18,21,24H,3,11-12,16H2,1-2H3,(H2,31,34)(H,32,35)(H,33,36)/b25-14+.
What are the key properties of 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide?
4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide has a molecular weight of 489.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(E)-3-(cyclopropylamino)-2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-oxoprop-1-enyl]-3-methylcyclohexa-1,5-diene-1-carbonyl]amino]methyl]benzamide is sourced from PubChem (CID 143796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).