5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine

C33H38ClF3N4O — CID 129185898

IUPAC5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C33H38ClF3N4O/c1-32(2,38)14-5-15-41-23-29(25-9-11-27(12-10-25)42-33(35,36)37)28-20-24(8-13-31(28)41)21-39-16-18-40(19-17-39)22-26-6-3-4-7-30(26)34/h3-4,6-13,20,23H,5,14-19,21-22,38H2,1-2H3
InChIKeyMLNDSCFPGSHSGX-UHFFFAOYSA-N
MW599.14 g/mol
LogP7.70
Rot. Bonds10

About 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine

5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine (PubChem CID 129185898) has the molecular formula C33H38ClF3N4O and a molecular weight of 599.14 g/mol. Its IUPAC name is 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine.

Molecular Properties

Compound Name5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
PubChem CID129185898
Molecular FormulaC33H38ClF3N4O
Molecular Weight599.14 g/mol
Exact Mass598.27
IUPAC Name5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
SMILESCC(C)(N)CCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C33H38ClF3N4O/c1-32(2,38)14-5-15-41-23-29(25-9-11-27(12-10-25)42-33(35,36)37)28-20-24(8-13-31(28)41)21-39-16-18-40(19-17-39)22-26-6-3-4-7-30(26)34/h3-4,6-13,20,23H,5,14-19,21-22,38H2,1-2H3
InChIKeyMLNDSCFPGSHSGX-UHFFFAOYSA-N
XLogP7.70
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 ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine?
The IUPAC name of 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine (CID 129185898) is 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine.
What is the SMILES notation for 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine?
The canonical SMILES for 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine is CC(C)(N)CCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine?
The InChIKey is MLNDSCFPGSHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF3N4O/c1-32(2,38)14-5-15-41-23-29(25-9-11-27(12-10-25)42-33(35,36)37)28-20-24(8-13-31(28)41)21-39-16-18-40(19-17-39)22-26-6-3-4-7-30(26)34/h3-4,6-13,20,23H,5,14-19,21-22,38H2,1-2H3.
What are the key properties of 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine?
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine has a molecular weight of 599.14 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine is sourced from PubChem (CID 129185898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).