tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate

C30H41F3N4O3 — CID 126961865

IUPACtert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
SMILESCCCC(C)N1CCC(N(Cc2ccccc2NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H41F3N4O3/c1-6-10-21(2)36-17-15-25(16-18-36)37(27(38)34-24-13-9-12-23(19-24)30(31,32)33)20-22-11-7-8-14-26(22)35-28(39)40-29(3,4)5/h7-9,11-14,19,21,25H,6,10,15-18,20H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyFFSZKDLESHVZDW-UHFFFAOYSA-N
MW562.68 g/mol
LogP7.74
Rot. Bonds8

About tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate

tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate (PubChem CID 126961865) has the molecular formula C30H41F3N4O3 and a molecular weight of 562.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
PubChem CID126961865
Molecular FormulaC30H41F3N4O3
Molecular Weight562.68 g/mol
Exact Mass562.31
IUPAC Nametert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate
SMILESCCCC(C)N1CCC(N(Cc2ccccc2NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H41F3N4O3/c1-6-10-21(2)36-17-15-25(16-18-36)37(27(38)34-24-13-9-12-23(19-24)30(31,32)33)20-22-11-7-8-14-26(22)35-28(39)40-29(3,4)5/h7-9,11-14,19,21,25H,6,10,15-18,20H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyFFSZKDLESHVZDW-UHFFFAOYSA-N
XLogP7.74
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-[3-(ethenylsulfanylamino)propyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278502
1-[2-(ethenylsulfinylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711718
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate (CID 126961865) is tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate is CCCC(C)N1CCC(N(Cc2ccccc2NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate?
The InChIKey is FFSZKDLESHVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O3/c1-6-10-21(2)36-17-15-25(16-18-36)37(27(38)34-24-13-9-12-23(19-24)30(31,32)33)20-22-11-7-8-14-26(22)35-28(39)40-29(3,4)5/h7-9,11-14,19,21,25H,6,10,15-18,20H2,1-5H3,(H,34,38)(H,35,39).
What are the key properties of tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate has a molecular weight of 562.68 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 126961865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).