tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate

C25H27ClF3N3O2 — CID 139439687

IUPACtert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClF3N3O2/c1-24(2,3)34-23(33)31-12-10-30(11-13-31)20-8-5-9-21-19(20)15-22(25(27,28)29)32(21)16-17-6-4-7-18(26)14-17/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyKLIASBRTOLBMSB-UHFFFAOYSA-N
MW493.96 g/mol
LogP6.42
Rot. Bonds3

About tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate (PubChem CID 139439687) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate
PubChem CID139439687
Molecular FormulaC25H27ClF3N3O2
Molecular Weight493.96 g/mol
Exact Mass493.17
IUPAC Nametert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClF3N3O2/c1-24(2,3)34-23(33)31-12-10-30(11-13-31)20-8-5-9-21-19(20)15-22(25(27,28)29)32(21)16-17-6-4-7-18(26)14-17/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyKLIASBRTOLBMSB-UHFFFAOYSA-N
XLogP6.42
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52942796
US11142526, Example 55
CID 137532988
US11142526, Example 57
CID 137533154
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013
Ethyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888344
Ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate
CID 2823489
Tert-butyl 4-carbazol-9-ylpiperidine-1-carboxylate
CID 73413064
tert-Butyl 2-(4-chlorophenyl)-1H-indole-1-carboxylate
CID 85740985
Ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11749632
N-[3-chloro-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide
CID 17789319
tert-butyl 9-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 18520520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate (CID 139439687) is tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate?
The InChIKey is KLIASBRTOLBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c1-24(2,3)34-23(33)31-12-10-30(11-13-31)20-8-5-9-21-19(20)15-22(25(27,28)29)32(21)16-17-6-4-7-18(26)14-17/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate has a molecular weight of 493.96 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139439687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).