N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid

C34H47F3N4O3 — CID 44535163

IUPACN-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CN2CCC(c3c[nH]c4ccc(NCC5CCCCC5)cc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H46N4O.C2HF3O2/c1-35(2)17-6-20-37-29-12-9-26(10-13-29)24-36-18-15-27(16-19-36)31-23-34-32-14-11-28(21-30(31)32)33-22-25-7-4-3-5-8-25;3-2(4,5)1(6)7/h9-14,21,23,25,27,33-34H,3-8,15-20,22,24H2,1-2H3;(H,6,7)
InChIKeyQKAAFSBMKFMKKN-UHFFFAOYSA-N
MW616.77 g/mol
LogP7.50
Rot. Bonds11

About N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid

N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535163) has the molecular formula C34H47F3N4O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID44535163
Molecular FormulaC34H47F3N4O3
Molecular Weight616.77 g/mol
Exact Mass616.36
IUPAC NameN-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CN2CCC(c3c[nH]c4ccc(NCC5CCCCC5)cc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H46N4O.C2HF3O2/c1-35(2)17-6-20-37-29-12-9-26(10-13-29)24-36-18-15-27(16-19-36)31-23-34-32-14-11-28(21-30(31)32)33-22-25-7-4-3-5-8-25;3-2(4,5)1(6)7/h9-14,21,23,25,27,33-34H,3-8,15-20,22,24H2,1-2H3;(H,6,7)
InChIKeyQKAAFSBMKFMKKN-UHFFFAOYSA-N
XLogP7.50
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid (CID 44535163) is N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(CN2CCC(c3c[nH]c4ccc(NCC5CCCCC5)cc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QKAAFSBMKFMKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O.C2HF3O2/c1-35(2)17-6-20-37-29-12-9-26(10-13-29)24-36-18-15-27(16-19-36)31-23-34-32-14-11-28(21-30(31)32)33-22-25-7-4-3-5-8-25;3-2(4,5)1(6)7/h9-14,21,23,25,27,33-34H,3-8,15-20,22,24H2,1-2H3;(H,6,7).
What are the key properties of N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid?
N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 616.77 g/mol, XLogP of 7.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).