tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

C24H34ClF3N6O3 — CID 165408311

IUPACtert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1
InChIInChI=1S/C24H34ClF3N6O3/c1-23(2,3)37-22(36)31-11-14-6-8-33(13-14)20-18(34-9-7-29-21(34)35)12-30-19(32-20)15-4-5-16(17(25)10-15)24(26,27)28/h4-5,10,14,18-20,30,32H,6-9,11-13H2,1-3H3,(H,29,35)(H,31,36)
InChIKeyWPTVXEQRBJYUMZ-UHFFFAOYSA-N
MW547.02 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408311) has the molecular formula C24H34ClF3N6O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID165408311
Molecular FormulaC24H34ClF3N6O3
Molecular Weight547.02 g/mol
Exact Mass546.23
IUPAC Nametert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1
InChIInChI=1S/C24H34ClF3N6O3/c1-23(2,3)37-22(36)31-11-14-6-8-33(13-14)20-18(34-9-7-29-21(34)35)12-30-19(32-20)15-4-5-16(17(25)10-15)24(26,27)28/h4-5,10,14,18-20,30,32H,6-9,11-13H2,1-3H3,(H,29,35)(H,31,36)
InChIKeyWPTVXEQRBJYUMZ-UHFFFAOYSA-N
XLogP3.12
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-Dimethylethyl 4-{4-[({[2-chloro-3-(trifluoromethyl)phenyl]methyl}amino)carbonyl]-3-methyl-2-oxo-1-imidazolidinyl}-1-piperidinecarboxylate
CID 67103553
1-[4-[3-(Aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one
CID 165408177
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-hydroxypyrrolidin-1-yl)-3-oxo-1,3-diazinan-3-ium-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408353
tert-butyl N-[[1-[5-(2-chloroethylcarbamoylamino)-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 165408367
1-[6-[3-(Aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one
CID 165408394
tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 170580172
tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate
CID 170581139
Tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729453
1-Pyrrolidinecarboxylic acid, 2-[2-[[[3-chloro-4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-, 1,1-dimethylethyl ester, (2S)-
CID 165366903
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 171314869
tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
CID 69039631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408311) is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1.
What is the InChIKey of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WPTVXEQRBJYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClF3N6O3/c1-23(2,3)37-22(36)31-11-14-6-8-33(13-14)20-18(34-9-7-29-21(34)35)12-30-19(32-20)15-4-5-16(17(25)10-15)24(26,27)28/h4-5,10,14,18-20,30,32H,6-9,11-13H2,1-3H3,(H,29,35)(H,31,36).
What are the key properties of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 547.02 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).