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1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine

C39H54Cl2F3N5O — CID 145323415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
SMILESCC(C)CCN.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CCCN
InChIInChI=1S/C31H32Cl2F3N3O.C5H13N.C3H9N/c1-2-3-13-39-21-26(23-8-10-24(11-9-23)40-31(34,35)36)25-18-22(7-12-30(25)39)19-37-14-16-38(17-15-37)20-27-28(32)5-4-6-29(27)33;1-5(2)3-4-6;1-2-3-4/h4-12,18,21H,2-3,13-17,19-20H2,1H3;5H,3-4,6H2,1-2H3;2-4H2,1H3
InChIKeyBHKSOVOBCBROEO-UHFFFAOYSA-N
MW736.80 g/mol
LogP9.98
Rot. Bonds12

About 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine

1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine (PubChem CID 145323415) has the molecular formula C39H54Cl2F3N5O and a molecular weight of 736.80 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine.

Molecular Properties

Compound Name1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
PubChem CID145323415
Molecular FormulaC39H54Cl2F3N5O
Molecular Weight736.80 g/mol
Exact Mass735.37
IUPAC Name1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
SMILESCC(C)CCN.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CCCN
InChIInChI=1S/C31H32Cl2F3N3O.C5H13N.C3H9N/c1-2-3-13-39-21-26(23-8-10-24(11-9-23)40-31(34,35)36)25-18-22(7-12-30(25)39)19-37-14-16-38(17-15-37)20-27-28(32)5-4-6-29(27)33;1-5(2)3-4-6;1-2-3-4/h4-12,18,21H,2-3,13-17,19-20H2,1H3;5H,3-4,6H2,1-2H3;2-4H2,1H3
InChIKeyBHKSOVOBCBROEO-UHFFFAOYSA-N
XLogP9.98
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine?
The IUPAC name of 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine (CID 145323415) is 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine.
What is the SMILES notation for 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine?
The canonical SMILES for 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine is CC(C)CCN.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CCCN.
What is the InChIKey of 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine?
The InChIKey is BHKSOVOBCBROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3N3O.C5H13N.C3H9N/c1-2-3-13-39-21-26(23-8-10-24(11-9-23)40-31(34,35)36)25-18-22(7-12-30(25)39)19-37-14-16-38(17-15-37)20-27-28(32)5-4-6-29(27)33;1-5(2)3-4-6;1-2-3-4/h4-12,18,21H,2-3,13-17,19-20H2,1H3;5H,3-4,6H2,1-2H3;2-4H2,1H3.
What are the key properties of 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine?
1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine has a molecular weight of 736.80 g/mol, XLogP of 9.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine is sourced from PubChem (CID 145323415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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