tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate

C23H30ClF3N4O4 — CID 67103553

IUPACtert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
SMILESCN1C(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H30ClF3N4O4/c1-22(2,3)35-21(34)30-10-8-15(9-11-30)31-13-17(29(4)20(31)33)19(32)28-12-14-6-5-7-16(18(14)24)23(25,26)27/h5-7,15,17H,8-13H2,1-4H3,(H,28,32)
InChIKeyBBWBYAQWTHMYPH-UHFFFAOYSA-N
MW518.96 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate (PubChem CID 67103553) has the molecular formula C23H30ClF3N4O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
PubChem CID67103553
Molecular FormulaC23H30ClF3N4O4
Molecular Weight518.96 g/mol
Exact Mass518.19
IUPAC Nametert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
SMILESCN1C(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H30ClF3N4O4/c1-22(2,3)35-21(34)30-10-8-15(9-11-30)31-13-17(29(4)20(31)33)19(32)28-12-14-6-5-7-16(18(14)24)23(25,26)27/h5-7,15,17H,8-13H2,1-4H3,(H,28,32)
InChIKeyBBWBYAQWTHMYPH-UHFFFAOYSA-N
XLogP4.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylpiperidin-4-yl)-2-oxoimidazolidine-4-carboxamide
CID 52942125
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 52944504
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 52946708
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71450788
(4S)-N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71450794
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 24970122
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 25094348
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-piperidin-4-ylimidazolidine-4-carboxamide
CID 25097732
N-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 59252116
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(3-morpholin-4-ylpropyl)-2-oxoimidazolidine-4-carboxamide
CID 59252128
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71463297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate (CID 67103553) is tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate is CN1C(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BBWBYAQWTHMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N4O4/c1-22(2,3)35-21(34)30-10-8-15(9-11-30)31-13-17(29(4)20(31)33)19(32)28-12-14-6-5-7-16(18(14)24)23(25,26)27/h5-7,15,17H,8-13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 518.96 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-3-methyl-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67103553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).