5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide

C29H32F3N5O3 — CID 127051998

IUPAC5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O3/c1-3-36-12-14-37(15-13-36)18-22-4-8-23(16-25(22)29(30,31)32)35-27(38)19-40-24-9-5-20(6-10-24)21-7-11-26(34-17-21)28(39)33-2/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,33,39)(H,35,38)
InChIKeyNLJFXMLHZRMOLA-UHFFFAOYSA-N
MW555.60 g/mol
LogP4.28
Rot. Bonds9

About 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide

5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 127051998) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
PubChem CID127051998
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O3/c1-3-36-12-14-37(15-13-36)18-22-4-8-23(16-25(22)29(30,31)32)35-27(38)19-40-24-9-5-20(6-10-24)21-7-11-26(34-17-21)28(39)33-2/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,33,39)(H,35,38)
InChIKeyNLJFXMLHZRMOLA-UHFFFAOYSA-N
XLogP4.28
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[(Z)-1-iminobut-2-en-2-yl]phenoxy]acetamide
CID 144640729
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 144640753
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
2-[2-fluoro-4-[6-(methylamino)-3-pyridinyl]anilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144640731
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90947528
2-[4-(6-amino-3-pyridinyl)-2-fluoroanilino]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 123453351
ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine
CID 144640697

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide (CID 127051998) is 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is NLJFXMLHZRMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-3-36-12-14-37(15-13-36)18-22-4-8-23(16-25(22)29(30,31)32)35-27(38)19-40-24-9-5-20(6-10-24)21-7-11-26(34-17-21)28(39)33-2/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,33,39)(H,35,38).
What are the key properties of 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide?
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 127051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).