tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate

C27H30ClF3N2O4 — CID 67252118

IUPACtert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3)CC1
InChIInChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)33-10-8-18(9-11-33)24(34)19-12-20-15-32(16-22(20)23(28)13-19)14-17-4-6-21(7-5-17)36-27(29,30)31/h4-7,12-13,18H,8-11,14-16H2,1-3H3
InChIKeyPNUCOHDVYZFIIY-UHFFFAOYSA-N
MW538.99 g/mol
LogP6.58
Rot. Bonds5

About tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate (PubChem CID 67252118) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate
PubChem CID67252118
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Nametert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3)CC1
InChIInChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)33-10-8-18(9-11-33)24(34)19-12-20-15-32(16-22(20)23(28)13-19)14-17-4-6-21(7-5-17)36-27(29,30)31/h4-7,12-13,18H,8-11,14-16H2,1-3H3
InChIKeyPNUCOHDVYZFIIY-UHFFFAOYSA-N
XLogP6.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate (CID 67252118) is tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate?
The InChIKey is PNUCOHDVYZFIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)33-10-8-18(9-11-33)24(34)19-12-20-15-32(16-22(20)23(28)13-19)14-17-4-6-21(7-5-17)36-27(29,30)31/h4-7,12-13,18H,8-11,14-16H2,1-3H3.
What are the key properties of tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate has a molecular weight of 538.99 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 67252118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).