N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine

C28H32F4N6 — CID 91281071

IUPACN-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFc1ccc(CN(CC(F)(F)F)C2CCN(CCCc3c[nH]c4ccc(Cn5cncn5)cc34)CC2)cc1
InChIInChI=1S/C28H32F4N6/c29-24-6-3-21(4-7-24)16-37(18-28(30,31)32)25-9-12-36(13-10-25)11-1-2-23-15-34-27-8-5-22(14-26(23)27)17-38-20-33-19-35-38/h3-8,14-15,19-20,25,34H,1-2,9-13,16-18H2
InChIKeyNSUWQFWNGZYDLN-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.41
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 91281071) has the molecular formula C28H32F4N6 and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID91281071
Molecular FormulaC28H32F4N6
Molecular Weight528.60 g/mol
Exact Mass528.26
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFc1ccc(CN(CC(F)(F)F)C2CCN(CCCc3c[nH]c4ccc(Cn5cncn5)cc34)CC2)cc1
InChIInChI=1S/C28H32F4N6/c29-24-6-3-21(4-7-24)16-37(18-28(30,31)32)25-9-12-36(13-10-25)11-1-2-23-15-34-27-8-5-22(14-26(23)27)17-38-20-33-19-35-38/h3-8,14-15,19-20,25,34H,1-2,9-13,16-18H2
InChIKeyNSUWQFWNGZYDLN-UHFFFAOYSA-N
XLogP5.41
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine with MolForge

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Related Compounds

3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 11698398
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949706
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 23283188
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283184
(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
CID 54391884
N-(furan-3-ylmethyl)-N-methyl-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 10645715
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 91281071) is N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine is Fc1ccc(CN(CC(F)(F)F)C2CCN(CCCc3c[nH]c4ccc(Cn5cncn5)cc34)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is NSUWQFWNGZYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6/c29-24-6-3-21(4-7-24)16-37(18-28(30,31)32)25-9-12-36(13-10-25)11-1-2-23-15-34-27-8-5-22(14-26(23)27)17-38-20-33-19-35-38/h3-8,14-15,19-20,25,34H,1-2,9-13,16-18H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 528.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 91281071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).