N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide

C20H23ClFN7O — CID 123162972

IUPACN-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide
SMILESCC(CCCNC(=O)c1c(F)cccc1-n1nccn1)CCNc1ncc(Cl)cn1
InChIInChI=1S/C20H23ClFN7O/c1-14(7-9-24-20-25-12-15(21)13-26-20)4-3-8-23-19(30)18-16(22)5-2-6-17(18)29-27-10-11-28-29/h2,5-6,10-14H,3-4,7-9H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyUALHONTXFYPFOE-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.50
Rot. Bonds10

About N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide

N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide (PubChem CID 123162972) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide
PubChem CID123162972
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC NameN-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide
SMILESCC(CCCNC(=O)c1c(F)cccc1-n1nccn1)CCNc1ncc(Cl)cn1
InChIInChI=1S/C20H23ClFN7O/c1-14(7-9-24-20-25-12-15(21)13-26-20)4-3-8-23-19(30)18-16(22)5-2-6-17(18)29-27-10-11-28-29/h2,5-6,10-14H,3-4,7-9H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyUALHONTXFYPFOE-UHFFFAOYSA-N
XLogP3.50
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[4-methyl-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]hexyl]-2-(triazol-2-yl)benzamide
CID 123990626
N-(4-bromopentyl)-2,6-difluorobenzamide
CID 106130576
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
2-chloro-N-(4-chloro-2-methylbutyl)-6-fluorobenzamide
CID 114306163
2-chloro-N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-6-fluorobenzamide
CID 108540343
N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 141478960
2-chloro-6-fluoro-N-(3-pyridin-3-ylpropyl)benzamide
CID 110400269
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168
N-(5-chloro-4-methylpentyl)-2,6-dihydroxybenzamide
CID 106157251
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]pyrazine-2-carboxamide
CID 108542988
1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
2-chloro-6-fluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64993974

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide?
The IUPAC name of N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide (CID 123162972) is N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide?
The canonical SMILES for N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide is CC(CCCNC(=O)c1c(F)cccc1-n1nccn1)CCNc1ncc(Cl)cn1.
What is the InChIKey of N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide?
The InChIKey is UALHONTXFYPFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O/c1-14(7-9-24-20-25-12-15(21)13-26-20)4-3-8-23-19(30)18-16(22)5-2-6-17(18)29-27-10-11-28-29/h2,5-6,10-14H,3-4,7-9H2,1H3,(H,23,30)(H,24,25,26).
What are the key properties of N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide?
N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide has a molecular weight of 431.90 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide is sourced from PubChem (CID 123162972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).