1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde

C34H39F3N6O3 — CID 171641575

IUPAC1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCC[C@H](CN6CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C34H39F3N6O3/c1-40-22-38-39-31(40)15-33(20-46-21-33)25-5-2-6-26(12-25)43-18-29-28(32(43)45)13-27(14-30(29)34(35,36)37)42-9-3-4-24(17-42)16-41-10-7-23(19-44)8-11-41/h2,5-6,12-14,19,22-24H,3-4,7-11,15-18,20-21H2,1H3/t24-/m1/s1
InChIKeyQBJORKNLUGOXAF-XMMPIXPASA-N
MW636.72 g/mol
LogP4.63
Rot. Bonds8

About 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde

1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde (PubChem CID 171641575) has the molecular formula C34H39F3N6O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde
PubChem CID171641575
Molecular FormulaC34H39F3N6O3
Molecular Weight636.72 g/mol
Exact Mass636.30
IUPAC Name1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCC[C@H](CN6CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C34H39F3N6O3/c1-40-22-38-39-31(40)15-33(20-46-21-33)25-5-2-6-26(12-25)43-18-29-28(32(43)45)13-27(14-30(29)34(35,36)37)42-9-3-4-24(17-42)16-41-10-7-23(19-44)8-11-41/h2,5-6,12-14,19,22-24H,3-4,7-11,15-18,20-21H2,1H3/t24-/m1/s1
InChIKeyQBJORKNLUGOXAF-XMMPIXPASA-N
XLogP4.63
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.72
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde (CID 171641575) is 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCC[C@H](CN6CCC(C=O)CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde?
The InChIKey is QBJORKNLUGOXAF-XMMPIXPASA-N. The full InChI is InChI=1S/C34H39F3N6O3/c1-40-22-38-39-31(40)15-33(20-46-21-33)25-5-2-6-26(12-25)43-18-29-28(32(43)45)13-27(14-30(29)34(35,36)37)42-9-3-4-24(17-42)16-41-10-7-23(19-44)8-11-41/h2,5-6,12-14,19,22-24H,3-4,7-11,15-18,20-21H2,1H3/t24-/m1/s1.
What are the key properties of 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde?
1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde has a molecular weight of 636.72 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]piperidin-3-yl]methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 171641575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).