methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate

C20H28F3N3O3 — CID 126711641

IUPACmethyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
SMILESCCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O3/c1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyPTAIRGJAEYWARP-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate

methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate (PubChem CID 126711641) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
PubChem CID126711641
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Namemethyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
SMILESCCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O3/c1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyPTAIRGJAEYWARP-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate with MolForge

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Related Compounds

1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
CID 158736463
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
2-(1-butylpiperidin-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 145278481
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
(2S)-2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 126711688
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90501203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate (CID 126711641) is methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate is CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The InChIKey is PTAIRGJAEYWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate has a molecular weight of 415.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate is sourced from PubChem (CID 126711641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).