[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone

C31H33F6N5O3 — CID 44408040

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
SMILESC1CN([C@@H](CN1CC2=NOC(C2)CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1
InChIKeyJCNGFFPINBNJRH-DCWQJPKNSA-N
MW637.60 g/mol
LogP4.80
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 44408040) has the molecular formula C31H33F6N5O3 and a molecular weight of 637.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
PubChem CID44408040
Molecular FormulaC31H33F6N5O3
Molecular Weight637.60 g/mol
Exact Mass637.25
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
SMILESC1CN([C@@H](CN1CC2=NOC(C2)CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1
InChIKeyJCNGFFPINBNJRH-DCWQJPKNSA-N
XLogP4.80
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity1030

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-(morpholin-4-yl)-N-(3-(2-(pyridin-4-yl)ethyl)-1H-indol-5-yl)benzamide
CID 5326868
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide
CID 5326870
[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
(4-isopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 24783527
(4-cyclopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 25061409
(4-cyclobutylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 25061410
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2Z)-2-(2-morpholin-4-ylethoxyimino)ethyl]piperazin-1-yl]methanone
CID 44407971
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
CID 44408051
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-morpholinoethyl)-1H-indole-7-carboxamide
CID 507852
2-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 44213739
N-[(S)-4-(3,5-Bis-trifluoromethyl-phenyl)-1-(1H-indol-3-ylmethyl)-2-oxo-butyl]-4-morpholin-4-yl-butyramide
CID 10460917

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone (CID 44408040) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone is C1CN([C@@H](CN1CC2=NOC(C2)CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is JCNGFFPINBNJRH-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H33F6N5O3/c32-30(33,34)22-11-20(12-23(14-22)31(35,36)37)29(43)42-6-5-41(17-24-15-26(45-39-24)19-40-7-9-44-10-8-40)18-25(42)13-21-16-38-28-4-2-1-3-27(21)28/h1-4,11-12,14,16,25-26,38H,5-10,13,15,17-19H2/t25-,26?/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 637.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44408040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).