ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide

C29H35F3N4O2 — CID 144640707

IUPACethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
SMILESCC.CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H29F3N4O2.C2H6/c1-2-33-12-14-34(15-13-33)18-22-5-8-23(16-25(22)27(28,29)30)32-26(35)19-36-24-9-6-20(7-10-24)21-4-3-11-31-17-21;1-2/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,32,35);1-2H3
InChIKeyIXXAHIUTVOGTOX-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.95
Rot. Bonds8

About ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide (PubChem CID 144640707) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide.

Molecular Properties

Compound Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
PubChem CID144640707
Molecular FormulaC29H35F3N4O2
Molecular Weight528.62 g/mol
Exact Mass528.27
IUPAC Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
SMILESCC.CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H29F3N4O2.C2H6/c1-2-33-12-14-34(15-13-33)18-22-5-8-23(16-25(22)27(28,29)30)32-26(35)19-36-24-9-6-20(7-10-24)21-4-3-11-31-17-21;1-2/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,32,35);1-2H3
InChIKeyIXXAHIUTVOGTOX-UHFFFAOYSA-N
XLogP5.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
2-(2-cyano-4-pyridin-3-ylphenoxy)-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
CID 144640796
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
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[6-(1-methylpyrazol-4-yl)-4-pyrazin-2-ylpyrazolo[1,5-a]pyridin-3-yl]phenyl]acetamide
CID 176654479
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
CID 164776609
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556164

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide?
The IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide (CID 144640707) is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide.
What is the SMILES notation for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide?
The canonical SMILES for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide is CC.CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide?
The InChIKey is IXXAHIUTVOGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2.C2H6/c1-2-33-12-14-34(15-13-33)18-22-5-8-23(16-25(22)27(28,29)30)32-26(35)19-36-24-9-6-20(7-10-24)21-4-3-11-31-17-21;1-2/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,32,35);1-2H3.
What are the key properties of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide?
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide has a molecular weight of 528.62 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide is sourced from PubChem (CID 144640707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).