[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

C33H38ClF3N4O — CID 129193625

IUPAC[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc(C)cc4Cl)CC3)ccc21
InChIInChI=1S/C33H38ClF3N4O/c1-3-4-11-41-22-30(28-9-8-27(18-26(28)19-38)42-33(35,36)37)29-17-24(6-10-32(29)41)20-39-12-14-40(15-13-39)21-25-7-5-23(2)16-31(25)34/h5-10,16-18,22H,3-4,11-15,19-21,38H2,1-2H3
InChIKeyYFZFIJRWUFCCLG-UHFFFAOYSA-N
MW599.14 g/mol
LogP7.75
Rot. Bonds10

About [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129193625) has the molecular formula C33H38ClF3N4O and a molecular weight of 599.14 g/mol. Its IUPAC name is [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID129193625
Molecular FormulaC33H38ClF3N4O
Molecular Weight599.14 g/mol
Exact Mass598.27
IUPAC Name[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc(C)cc4Cl)CC3)ccc21
InChIInChI=1S/C33H38ClF3N4O/c1-3-4-11-41-22-30(28-9-8-27(18-26(28)19-38)42-33(35,36)37)29-17-24(6-10-32(29)41)20-39-12-14-40(15-13-39)21-25-7-5-23(2)16-31(25)34/h5-10,16-18,22H,3-4,11-15,19-21,38H2,1-2H3
InChIKeyYFZFIJRWUFCCLG-UHFFFAOYSA-N
XLogP7.75
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129193625) is [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc(C)cc4Cl)CC3)ccc21.
What is the InChIKey of [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is YFZFIJRWUFCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF3N4O/c1-3-4-11-41-22-30(28-9-8-27(18-26(28)19-38)42-33(35,36)37)29-17-24(6-10-32(29)41)20-39-12-14-40(15-13-39)21-25-7-5-23(2)16-31(25)34/h5-10,16-18,22H,3-4,11-15,19-21,38H2,1-2H3.
What are the key properties of [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 599.14 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-butyl-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129193625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).