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

C28H30F3N5O3 — CID 174255570

IUPAC6-[3-(hydroxymethyl)piperidin-1-yl]-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(N5CCCC(CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H30F3N5O3/c1-34-17-32-33-25(34)11-27(15-39-16-27)19-5-2-6-20(8-19)36-13-23-22(26(36)38)9-21(10-24(23)28(29,30)31)35-7-3-4-18(12-35)14-37/h2,5-6,8-10,17-18,37H,3-4,7,11-16H2,1H3
InChIKeyWPDCOQKRYJRREQ-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.71
Rot. Bonds6

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

6-[3-(hydroxymethyl)piperidin-1-yl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 174255570) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)piperidin-1-yl]-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-[3-(hydroxymethyl)piperidin-1-yl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID174255570
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name6-[3-(hydroxymethyl)piperidin-1-yl]-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(N5CCCC(CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C28H30F3N5O3/c1-34-17-32-33-25(34)11-27(15-39-16-27)19-5-2-6-20(8-19)36-13-23-22(26(36)38)9-21(10-24(23)28(29,30)31)35-7-3-4-18(12-35)14-37/h2,5-6,8-10,17-18,37H,3-4,7,11-16H2,1H3
InChIKeyWPDCOQKRYJRREQ-UHFFFAOYSA-N
XLogP3.71
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-(hydroxymethyl)piperidin-1-yl]-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-[3-(hydroxymethyl)piperidin-1-yl]-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-[3-(hydroxymethyl)piperidin-1-yl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 174255570) is 6-[3-(hydroxymethyl)piperidin-1-yl]-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-[3-(hydroxymethyl)piperidin-1-yl]-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-[3-(hydroxymethyl)piperidin-1-yl]-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(N5CCCC(CO)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[3-(hydroxymethyl)piperidin-1-yl]-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 WPDCOQKRYJRREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-34-17-32-33-25(34)11-27(15-39-16-27)19-5-2-6-20(8-19)36-13-23-22(26(36)38)9-21(10-24(23)28(29,30)31)35-7-3-4-18(12-35)14-37/h2,5-6,8-10,17-18,37H,3-4,7,11-16H2,1H3.
What are the key properties of 6-[3-(hydroxymethyl)piperidin-1-yl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[3-(hydroxymethyl)piperidin-1-yl]-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 541.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)piperidin-1-yl]-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 174255570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).