ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide

C29H34F3N5O3 — CID 145268881

IUPACethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
SMILESCC.NC(=O)c1ccc(Oc2ccccc2CNC(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28F3N5O3.C2H6/c28-27(29,30)21-13-18(17-35-11-9-32-10-12-35)14-22(15-21)34-26(37)33-16-20-3-1-2-4-24(20)38-23-7-5-19(6-8-23)25(31)36;1-2/h1-8,13-15,32H,9-12,16-17H2,(H2,31,36)(H2,33,34,37);1-2H3
InChIKeyPOGGNUIRXYDDCR-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.35
Rot. Bonds8

About ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide

ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide (PubChem CID 145268881) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide.

Molecular Properties

Compound Nameethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
PubChem CID145268881
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Nameethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
SMILESCC.NC(=O)c1ccc(Oc2ccccc2CNC(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28F3N5O3.C2H6/c28-27(29,30)21-13-18(17-35-11-9-32-10-12-35)14-22(15-21)34-26(37)33-16-20-3-1-2-4-24(20)38-23-7-5-19(6-8-23)25(31)36;1-2/h1-8,13-15,32H,9-12,16-17H2,(H2,31,36)(H2,33,34,37);1-2H3
InChIKeyPOGGNUIRXYDDCR-UHFFFAOYSA-N
XLogP5.35
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide
CID 135215119
4-[[2-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669548
N-[2-[[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 150230489
N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 168846898
[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
CID 145268886
4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea
CID 57403402
4-[2-(aminomethyl)phenoxy]benzamide
CID 28824744
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The IUPAC name of ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide (CID 145268881) is ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide.
What is the SMILES notation for ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The canonical SMILES for ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide is CC.NC(=O)c1ccc(Oc2ccccc2CNC(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
The InChIKey is POGGNUIRXYDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3.C2H6/c28-27(29,30)21-13-18(17-35-11-9-32-10-12-35)14-22(15-21)34-26(37)33-16-20-3-1-2-4-24(20)38-23-7-5-19(6-8-23)25(31)36;1-2/h1-8,13-15,32H,9-12,16-17H2,(H2,31,36)(H2,33,34,37);1-2H3.
What are the key properties of ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide?
ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide has a molecular weight of 557.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-[[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide is sourced from PubChem (CID 145268881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).