tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

C35H38ClF3N4O4 — CID 129186155

IUPACtert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C35H38ClF3N4O4/c1-34(2,3)47-33(45)40-15-6-16-43-23-29(24-9-12-27(13-10-24)46-35(37,38)39)28-21-25(11-14-31(28)43)32(44)42-19-17-41(18-20-42)22-26-7-4-5-8-30(26)36/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,40,45)
InChIKeyPLNDXQDSUODYOJ-UHFFFAOYSA-N
MW671.16 g/mol
LogP7.73
Rot. Bonds9

About tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (PubChem CID 129186155) has the molecular formula C35H38ClF3N4O4 and a molecular weight of 671.16 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
PubChem CID129186155
Molecular FormulaC35H38ClF3N4O4
Molecular Weight671.16 g/mol
Exact Mass670.25
IUPAC Nametert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C35H38ClF3N4O4/c1-34(2,3)47-33(45)40-15-6-16-43-23-29(24-9-12-27(13-10-24)46-35(37,38)39)28-21-25(11-14-31(28)43)32(44)42-19-17-41(18-20-42)22-26-7-4-5-8-30(26)36/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,40,45)
InChIKeyPLNDXQDSUODYOJ-UHFFFAOYSA-N
XLogP7.73
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.16
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (CID 129186155) is tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The InChIKey is PLNDXQDSUODYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N4O4/c1-34(2,3)47-33(45)40-15-6-16-43-23-29(24-9-12-27(13-10-24)46-35(37,38)39)28-21-25(11-14-31(28)43)32(44)42-19-17-41(18-20-42)22-26-7-4-5-8-30(26)36/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,40,45).
What are the key properties of tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate has a molecular weight of 671.16 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 129186155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).