6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H29F4N5O2 — CID 139349859

IUPAC6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H29F4N5O2/c1-35-17-33-34-25(35)11-27(15-39-16-27)19-4-2-6-21(10-19)37-14-23-22(26(37)38)8-18(9-24(23)28(30,31)32)12-36-7-3-5-20(29)13-36/h2,4,6,8-10,17,20H,3,5,7,11-16H2,1H3/t20-/m0/s1
InChIKeyRICLNWJVHDRPQT-FQEVSTJZSA-N
MW543.57 g/mol
LogP4.44
Rot. Bonds6

About 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349859) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349859
Molecular FormulaC28H29F4N5O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H29F4N5O2/c1-35-17-33-34-25(35)11-27(15-39-16-27)19-4-2-6-21(10-19)37-14-23-22(26(37)38)8-18(9-24(23)28(30,31)32)12-36-7-3-5-20(29)13-36/h2,4,6,8-10,17,20H,3,5,7,11-16H2,1H3/t20-/m0/s1
InChIKeyRICLNWJVHDRPQT-FQEVSTJZSA-N
XLogP4.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349859) is 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(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-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RICLNWJVHDRPQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-35-17-33-34-25(35)11-27(15-39-16-27)19-4-2-6-21(10-19)37-14-23-22(26(37)38)8-18(9-24(23)28(30,31)32)12-36-7-3-5-20(29)13-36/h2,4,6,8-10,17,20H,3,5,7,11-16H2,1H3/t20-/m0/s1.
What are the key properties of 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 543.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).