1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine

C32H36ClF3N4O — CID 129193477

IUPAC1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC(Nc4cccc(Cl)c4)CC3)cc12
InChIInChI=1S/C32H36ClF3N4O/c1-2-23-18-27(41-32(34,35)36)8-9-28(23)30-21-40(14-4-13-37)31-10-7-22(17-29(30)31)20-39-15-11-25(12-16-39)38-26-6-3-5-24(33)19-26/h3,5-10,17-19,21,25,38H,2,4,11-16,20,37H2,1H3
InChIKeyPEHKLQDSKQVDOW-UHFFFAOYSA-N
MW585.11 g/mol
LogP7.85
Rot. Bonds10

About 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine

1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine (PubChem CID 129193477) has the molecular formula C32H36ClF3N4O and a molecular weight of 585.11 g/mol. Its IUPAC name is 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
PubChem CID129193477
Molecular FormulaC32H36ClF3N4O
Molecular Weight585.11 g/mol
Exact Mass584.25
IUPAC Name1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC(Nc4cccc(Cl)c4)CC3)cc12
InChIInChI=1S/C32H36ClF3N4O/c1-2-23-18-27(41-32(34,35)36)8-9-28(23)30-21-40(14-4-13-37)31-10-7-22(17-29(30)31)20-39-15-11-25(12-16-39)38-26-6-3-5-24(33)19-26/h3,5-10,17-19,21,25,38H,2,4,11-16,20,37H2,1H3
InChIKeyPEHKLQDSKQVDOW-UHFFFAOYSA-N
XLogP7.85
TPSA55.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The IUPAC name of 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine (CID 129193477) is 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The canonical SMILES for 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine is CCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC(Nc4cccc(Cl)c4)CC3)cc12.
What is the InChIKey of 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
The InChIKey is PEHKLQDSKQVDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N4O/c1-2-23-18-27(41-32(34,35)36)8-9-28(23)30-21-40(14-4-13-37)31-10-7-22(17-29(30)31)20-39-15-11-25(12-16-39)38-26-6-3-5-24(33)19-26/h3,5-10,17-19,21,25,38H,2,4,11-16,20,37H2,1H3.
What are the key properties of 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine?
1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine has a molecular weight of 585.11 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-aminopropyl)-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-N-(3-chlorophenyl)piperidin-4-amine is sourced from PubChem (CID 129193477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).