N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine

C33H30ClF3N2O — CID 25190756

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2ccc3[nH]ccc3c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C33H30ClF3N2O/c34-32-27(13-7-14-30(32)33(35,36)37)22-39(19-8-20-40-28-15-16-31-26(21-28)17-18-38-31)23-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-7,9-18,21,29,38H,8,19-20,22-23H2
InChIKeyJVBLJBOHCQRKTI-UHFFFAOYSA-N
MW563.06 g/mol
LogP8.94
Rot. Bonds11

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine (PubChem CID 25190756) has the molecular formula C33H30ClF3N2O and a molecular weight of 563.06 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine
PubChem CID25190756
Molecular FormulaC33H30ClF3N2O
Molecular Weight563.06 g/mol
Exact Mass562.20
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2ccc3[nH]ccc3c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C33H30ClF3N2O/c34-32-27(13-7-14-30(32)33(35,36)37)22-39(19-8-20-40-28-15-16-31-26(21-28)17-18-38-31)23-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-7,9-18,21,29,38H,8,19-20,22-23H2
InChIKeyJVBLJBOHCQRKTI-UHFFFAOYSA-N
XLogP8.94
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine (CID 25190756) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2ccc3[nH]ccc3c2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine?
The InChIKey is JVBLJBOHCQRKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N2O/c34-32-27(13-7-14-30(32)33(35,36)37)22-39(19-8-20-40-28-15-16-31-26(21-28)17-18-38-31)23-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-7,9-18,21,29,38H,8,19-20,22-23H2.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine has a molecular weight of 563.06 g/mol, XLogP of 8.94, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-5-yloxy)propan-1-amine is sourced from PubChem (CID 25190756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).