6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C27H28F3N5O2 — CID 168835375

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@H](c4ncn[nH]4)C4COC4)c2)C3=O)CCC1
InChIInChI=1S/C27H28F3N5O2/c1-26(6-3-7-26)32-11-16-8-20-21(22(9-16)27(28,29)30)12-35(25(20)36)19-5-2-4-17(10-19)23(18-13-37-14-18)24-31-15-33-34-24/h2,4-5,8-10,15,18,23,32H,3,6-7,11-14H2,1H3,(H,31,33,34)/t23-/m0/s1
InChIKeyUQAOQMSVVMQPBU-QHCPKHFHSA-N
MW511.55 g/mol
LogP4.79
Rot. Bonds7

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 168835375) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID168835375
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@H](c4ncn[nH]4)C4COC4)c2)C3=O)CCC1
InChIInChI=1S/C27H28F3N5O2/c1-26(6-3-7-26)32-11-16-8-20-21(22(9-16)27(28,29)30)12-35(25(20)36)19-5-2-4-17(10-19)23(18-13-37-14-18)24-31-15-33-34-24/h2,4-5,8-10,15,18,23,32H,3,6-7,11-14H2,1H3,(H,31,33,34)/t23-/m0/s1
InChIKeyUQAOQMSVVMQPBU-QHCPKHFHSA-N
XLogP4.79
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 168835375) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@H](c4ncn[nH]4)C4COC4)c2)C3=O)CCC1.
What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UQAOQMSVVMQPBU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-26(6-3-7-26)32-11-16-8-20-21(22(9-16)27(28,29)30)12-35(25(20)36)19-5-2-4-17(10-19)23(18-13-37-14-18)24-31-15-33-34-24/h2,4-5,8-10,15,18,23,32H,3,6-7,11-14H2,1H3,(H,31,33,34)/t23-/m0/s1.
What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 511.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168835375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).