6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28ClF4N5O2 — CID 164868961

IUPAC6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(CCl)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H28ClF4N5O2/c1-26(11-29)12-37(13-26)9-17-6-20-21(22(7-17)28(31,32)33)10-38(25(20)39)19-5-3-4-18(8-19)27(14-40-15-27)23(30)24-35-34-16-36(24)2/h3-8,16,23H,9-15H2,1-2H3/t23-/m0/s1
InChIKeyNBGSCZFVQNUMAO-QHCPKHFHSA-N
MW578.01 g/mol
LogP5.03
Rot. Bonds7

About 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868961) has the molecular formula C28H28ClF4N5O2 and a molecular weight of 578.01 g/mol. Its IUPAC name is 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868961
Molecular FormulaC28H28ClF4N5O2
Molecular Weight578.01 g/mol
Exact Mass577.19
IUPAC Name6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(CCl)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H28ClF4N5O2/c1-26(11-29)12-37(13-26)9-17-6-20-21(22(7-17)28(31,32)33)10-38(25(20)39)19-5-3-4-18(8-19)27(14-40-15-27)23(30)24-35-34-16-36(24)2/h3-8,16,23H,9-15H2,1-2H3/t23-/m0/s1
InChIKeyNBGSCZFVQNUMAO-QHCPKHFHSA-N
XLogP5.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868961) is 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(CCl)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NBGSCZFVQNUMAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28ClF4N5O2/c1-26(11-29)12-37(13-26)9-17-6-20-21(22(7-17)28(31,32)33)10-38(25(20)39)19-5-3-4-18(8-19)27(14-40-15-27)23(30)24-35-34-16-36(24)2/h3-8,16,23H,9-15H2,1-2H3/t23-/m0/s1.
What are the key properties of 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 578.01 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(chloromethyl)-3-methylazetidin-1-yl]methyl]-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).