4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide

C28H38ClF2N3O3 — CID 123962877

IUPAC4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCCC(C/N=C/c1c(N)ccc(C(=O)NCCOC)c1C)CC(C)C(=O)C1=CC(C(C)(F)F)=C(Cl)CC1
InChIInChI=1S/C28H38ClF2N3O3/c1-6-19(13-17(2)26(35)20-7-9-24(29)23(14-20)28(4,30)31)15-33-16-22-18(3)21(8-10-25(22)32)27(36)34-11-12-37-5/h8,10,14,16-17,19H,6-7,9,11-13,15,32H2,1-5H3,(H,34,36)/b33-16+
InChIKeyPJKWOEHNWCCTQX-MHDJOFBISA-N
MW538.08 g/mol
LogP5.86
Rot. Bonds13

About 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide

4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide (PubChem CID 123962877) has the molecular formula C28H38ClF2N3O3 and a molecular weight of 538.08 g/mol. Its IUPAC name is 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
PubChem CID123962877
Molecular FormulaC28H38ClF2N3O3
Molecular Weight538.08 g/mol
Exact Mass537.26
IUPAC Name4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCCC(C/N=C/c1c(N)ccc(C(=O)NCCOC)c1C)CC(C)C(=O)C1=CC(C(C)(F)F)=C(Cl)CC1
InChIInChI=1S/C28H38ClF2N3O3/c1-6-19(13-17(2)26(35)20-7-9-24(29)23(14-20)28(4,30)31)15-33-16-22-18(3)21(8-10-25(22)32)27(36)34-11-12-37-5/h8,10,14,16-17,19H,6-7,9,11-13,15,32H2,1-5H3,(H,34,36)/b33-16+
InChIKeyPJKWOEHNWCCTQX-MHDJOFBISA-N
XLogP5.86
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The IUPAC name of 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide (CID 123962877) is 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The canonical SMILES for 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide is CCC(C/N=C/c1c(N)ccc(C(=O)NCCOC)c1C)CC(C)C(=O)C1=CC(C(C)(F)F)=C(Cl)CC1.
What is the InChIKey of 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The InChIKey is PJKWOEHNWCCTQX-MHDJOFBISA-N. The full InChI is InChI=1S/C28H38ClF2N3O3/c1-6-19(13-17(2)26(35)20-7-9-24(29)23(14-20)28(4,30)31)15-33-16-22-18(3)21(8-10-25(22)32)27(36)34-11-12-37-5/h8,10,14,16-17,19H,6-7,9,11-13,15,32H2,1-5H3,(H,34,36)/b33-16+.
What are the key properties of 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide has a molecular weight of 538.08 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[5-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]iminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 123962877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).