(3R)-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

C29H27F5N6O2 — CID 155190791

IUPAC(3R)-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
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H27F5N6O2/c1-38-17-36-37-25(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/h2-4,7-9,17,20H,5-6,10,12-16H2,1H3/t20-/m0/s1
InChIKeyCGGUIJFXYAPPRF-FQEVSTJZSA-N
MW586.57 g/mol
LogP4.49
Rot. Bonds6

About (3R)-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

(3R)-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 155190791) has the molecular formula C29H27F5N6O2 and a molecular weight of 586.57 g/mol. Its IUPAC name is (3R)-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 Name(3R)-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 CID155190791
Molecular FormulaC29H27F5N6O2
Molecular Weight586.57 g/mol
Exact Mass586.21
IUPAC Name(3R)-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
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H27F5N6O2/c1-38-17-36-37-25(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/h2-4,7-9,17,20H,5-6,10,12-16H2,1H3/t20-/m0/s1
InChIKeyCGGUIJFXYAPPRF-FQEVSTJZSA-N
XLogP4.49
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-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 (3R)-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 (3R)-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 155190791) is (3R)-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 (3R)-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 (3R)-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@@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of (3R)-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 CGGUIJFXYAPPRF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27F5N6O2/c1-38-17-36-37-25(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/h2-4,7-9,17,20H,5-6,10,12-16H2,1H3/t20-/m0/s1.
What are the key properties of (3R)-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?
(3R)-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 586.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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 155190791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).