N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide

C26H25F4N5O2 — CID 90459864

IUPACN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F4N5O2/c1-34-10-12-35(13-11-34)16-24(36)33-23-14-17(6-8-20(23)26(28,29)30)25(37)32-18-7-9-22(31-15-18)19-4-2-3-5-21(19)27/h2-9,14-15H,10-13,16H2,1H3,(H,32,37)(H,33,36)
InChIKeyLEVIESVMAYMBRU-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.34
Rot. Bonds6

About N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide

N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide (PubChem CID 90459864) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide
PubChem CID90459864
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F4N5O2/c1-34-10-12-35(13-11-34)16-24(36)33-23-14-17(6-8-20(23)26(28,29)30)25(37)32-18-7-9-22(31-15-18)19-4-2-3-5-21(19)27/h2-9,14-15H,10-13,16H2,1H3,(H,32,37)(H,33,36)
InChIKeyLEVIESVMAYMBRU-UHFFFAOYSA-N
XLogP4.34
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide (CID 90459864) is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide?
The InChIKey is LEVIESVMAYMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-34-10-12-35(13-11-34)16-24(36)33-23-14-17(6-8-20(23)26(28,29)30)25(37)32-18-7-9-22(31-15-18)19-4-2-3-5-21(19)27/h2-9,14-15H,10-13,16H2,1H3,(H,32,37)(H,33,36).
What are the key properties of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide?
N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide has a molecular weight of 515.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90459864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).