N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide

C31H32F4N8O2 — CID 25171422

IUPACN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H32F4N8O2/c1-20-3-4-21(14-27(20)43-19-26(38-39-43)22-13-24(18-36-17-22)41-9-11-45-12-10-41)30(44)37-23-15-25(31(33,34)35)29(32)28(16-23)42-7-5-40(2)6-8-42/h3-4,13-19H,5-12H2,1-2H3,(H,37,44)
InChIKeyLFJOWHIMQGEWMD-UHFFFAOYSA-N
MW624.64 g/mol
LogP4.64
Rot. Bonds6

About N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide

N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (PubChem CID 25171422) has the molecular formula C31H32F4N8O2 and a molecular weight of 624.64 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
PubChem CID25171422
Molecular FormulaC31H32F4N8O2
Molecular Weight624.64 g/mol
Exact Mass624.26
IUPAC NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H32F4N8O2/c1-20-3-4-21(14-27(20)43-19-26(38-39-43)22-13-24(18-36-17-22)41-9-11-45-12-10-41)30(44)37-23-15-25(31(33,34)35)29(32)28(16-23)42-7-5-40(2)6-8-42/h3-4,13-19H,5-12H2,1-2H3,(H,37,44)
InChIKeyLFJOWHIMQGEWMD-UHFFFAOYSA-N
XLogP4.64
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (CID 25171422) is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The canonical SMILES for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The InChIKey is LFJOWHIMQGEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O2/c1-20-3-4-21(14-27(20)43-19-26(38-39-43)22-13-24(18-36-17-22)41-9-11-45-12-10-41)30(44)37-23-15-25(31(33,34)35)29(32)28(16-23)42-7-5-40(2)6-8-42/h3-4,13-19H,5-12H2,1-2H3,(H,37,44).
What are the key properties of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide has a molecular weight of 624.64 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is sourced from PubChem (CID 25171422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).