tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C28H31Cl2F3N2O4 — CID 66671541

IUPACtert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C28H31Cl2F3N2O4/c1-27(2,3)39-26(37)34-11-9-20(10-12-34)35-13-8-18(25(35)36)14-22-23(29)15-19(16-24(22)30)17-4-6-21(7-5-17)38-28(31,32)33/h4-7,15-16,18,20H,8-14H2,1-3H3
InChIKeyRNCBUVZMEKPMJF-UHFFFAOYSA-N
MW587.47 g/mol
LogP7.35
Rot. Bonds5

About tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 66671541) has the molecular formula C28H31Cl2F3N2O4 and a molecular weight of 587.47 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID66671541
Molecular FormulaC28H31Cl2F3N2O4
Molecular Weight587.47 g/mol
Exact Mass586.16
IUPAC Nametert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C28H31Cl2F3N2O4/c1-27(2,3)39-26(37)34-11-9-20(10-12-34)35-13-8-18(25(35)36)14-22-23(29)15-19(16-24(22)30)17-4-6-21(7-5-17)38-28(31,32)33/h4-7,15-16,18,20H,8-14H2,1-3H3
InChIKeyRNCBUVZMEKPMJF-UHFFFAOYSA-N
XLogP7.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671553
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
CID 59299462
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate
CID 67316350
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171115707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 66671541) is tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RNCBUVZMEKPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N2O4/c1-27(2,3)39-26(37)34-11-9-20(10-12-34)35-13-8-18(25(35)36)14-22-23(29)15-19(16-24(22)30)17-4-6-21(7-5-17)38-28(31,32)33/h4-7,15-16,18,20H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 587.47 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66671541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).