4,4-difluoro-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]methyl]piperidine-3-carbonitrile

C58H54F10N12O4 — CID 155195366

IUPAC4,4-difluoro-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]methyl]piperidine-3-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C29H27F5N6O2/c2*1-38-17-36-37-25(38)10-27(15-42-16-27)19-3-2-4-21(9-19)40-14-23-22(26(40)41)7-18(8-24(23)29(32,33)34)12-39-6-5-28(30,31)20(11-35)13-39/h2*2-4,7-9,17,20H,5-6,10,12-16H2,1H3
InChIKeyQRDQKPKGLBUAEI-UHFFFAOYSA-N
MW1173.13 g/mol
LogP8.97
Rot. Bonds12

About 4,4-difluoro-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]methyl]piperidine-3-carbonitrile

4,4-difluoro-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]methyl]piperidine-3-carbonitrile (PubChem CID 155195366) has the molecular formula C58H54F10N12O4 and a molecular weight of 1173.13 g/mol. Its IUPAC name is 4,4-difluoro-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]methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-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]methyl]piperidine-3-carbonitrile
PubChem CID155195366
Molecular FormulaC58H54F10N12O4
Molecular Weight1173.13 g/mol
Exact Mass1172.42
IUPAC Name4,4-difluoro-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]methyl]piperidine-3-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C29H27F5N6O2/c2*1-38-17-36-37-25(38)10-27(15-42-16-27)19-3-2-4-21(9-19)40-14-23-22(26(40)41)7-18(8-24(23)29(32,33)34)12-39-6-5-28(30,31)20(11-35)13-39/h2*2-4,7-9,17,20H,5-6,10,12-16H2,1H3
InChIKeyQRDQKPKGLBUAEI-UHFFFAOYSA-N
XLogP8.97
TPSA174.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.13
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4,4-difluoro-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]methyl]piperidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-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]methyl]piperidine-3-carbonitrile?
The IUPAC name of 4,4-difluoro-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]methyl]piperidine-3-carbonitrile (CID 155195366) is 4,4-difluoro-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]methyl]piperidine-3-carbonitrile.
What is the SMILES notation for 4,4-difluoro-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]methyl]piperidine-3-carbonitrile?
The canonical SMILES for 4,4-difluoro-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]methyl]piperidine-3-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 4,4-difluoro-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]methyl]piperidine-3-carbonitrile?
The InChIKey is QRDQKPKGLBUAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H27F5N6O2/c2*1-38-17-36-37-25(38)10-27(15-42-16-27)19-3-2-4-21(9-19)40-14-23-22(26(40)41)7-18(8-24(23)29(32,33)34)12-39-6-5-28(30,31)20(11-35)13-39/h2*2-4,7-9,17,20H,5-6,10,12-16H2,1H3.
What are the key properties of 4,4-difluoro-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]methyl]piperidine-3-carbonitrile?
4,4-difluoro-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]methyl]piperidine-3-carbonitrile has a molecular weight of 1173.13 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-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]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 155195366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).