2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide

C22H20ClFN8O3 — CID 71584376

IUPAC2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide
SMILESC#CCNc1nc(NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H20ClFN8O3/c1-2-9-26-20-29-21(31-22(30-20)28-13-14-3-5-15(24)6-4-14)27-11-10-25-19(33)17-12-16(32(34)35)7-8-18(17)23/h1,3-8,12H,9-11,13H2,(H,25,33)(H3,26,27,28,29,30,31)
InChIKeySPNZFAPTTABXAA-UHFFFAOYSA-N
MW498.91 g/mol
LogP3.07
Rot. Bonds11

About 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide

2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide (PubChem CID 71584376) has the molecular formula C22H20ClFN8O3 and a molecular weight of 498.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide
PubChem CID71584376
Molecular FormulaC22H20ClFN8O3
Molecular Weight498.91 g/mol
Exact Mass498.13
IUPAC Name2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide
SMILESC#CCNc1nc(NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C22H20ClFN8O3/c1-2-9-26-20-29-21(31-22(30-20)28-13-14-3-5-15(24)6-4-14)27-11-10-25-19(33)17-12-16(32(34)35)7-8-18(17)23/h1,3-8,12H,9-11,13H2,(H,25,33)(H3,26,27,28,29,30,31)
InChIKeySPNZFAPTTABXAA-UHFFFAOYSA-N
XLogP3.07
TPSA147.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,4-N-bis[(4-fluorophenyl)methyl]-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90158889
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 90516068
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide
CID 2845121
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-5-nitrobenzamide
CID 60527019
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide (CID 71584376) is 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide is C#CCNc1nc(NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide?
The InChIKey is SPNZFAPTTABXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O3/c1-2-9-26-20-29-21(31-22(30-20)28-13-14-3-5-15(24)6-4-14)27-11-10-25-19(33)17-12-16(32(34)35)7-8-18(17)23/h1,3-8,12H,9-11,13H2,(H,25,33)(H3,26,27,28,29,30,31).
What are the key properties of 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide has a molecular weight of 498.91 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 71584376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).