4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide

C29H32ClFN6O5 — CID 54127862

IUPAC4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide
SMILESCNCCCN(C)c1ccc([N+](=O)[O-])c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2Cl)c1
InChIInChI=1S/C29H32ClFN6O5/c1-32-8-3-9-35(2)22-5-7-27(37(40)41)24(18-22)29(39)34-26-14-19(4-6-25(26)30)28(38)33-21-15-20(31)16-23(17-21)36-10-12-42-13-11-36/h4-7,14-18,32H,3,8-13H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyNSFYSGJVHHMPQR-UHFFFAOYSA-N
MW599.06 g/mol
LogP4.77
Rot. Bonds11

About 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide

4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide (PubChem CID 54127862) has the molecular formula C29H32ClFN6O5 and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide
PubChem CID54127862
Molecular FormulaC29H32ClFN6O5
Molecular Weight599.06 g/mol
Exact Mass598.21
IUPAC Name4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide
SMILESCNCCCN(C)c1ccc([N+](=O)[O-])c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2Cl)c1
InChIInChI=1S/C29H32ClFN6O5/c1-32-8-3-9-35(2)22-5-7-27(37(40)41)24(18-22)29(39)34-26-14-19(4-6-25(26)30)28(38)33-21-15-20(31)16-23(17-21)36-10-12-42-13-11-36/h4-7,14-18,32H,3,8-13H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyNSFYSGJVHHMPQR-UHFFFAOYSA-N
XLogP4.77
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.06
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide (CID 54127862) is 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide is CNCCCN(C)c1ccc([N+](=O)[O-])c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2Cl)c1.
What is the InChIKey of 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide?
The InChIKey is NSFYSGJVHHMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O5/c1-32-8-3-9-35(2)22-5-7-27(37(40)41)24(18-22)29(39)34-26-14-19(4-6-25(26)30)28(38)33-21-15-20(31)16-23(17-21)36-10-12-42-13-11-36/h4-7,14-18,32H,3,8-13H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide?
4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide has a molecular weight of 599.06 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide is sourced from PubChem (CID 54127862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).