6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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

C29H30F5N5O3 — CID 139349637

IUPAC6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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(F)(F)[C@H](CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H30F5N5O3/c1-37-17-35-36-25(37)10-27(15-42-16-27)19-3-2-4-21(9-19)39-13-23-22(26(39)41)7-18(8-24(23)29(32,33)34)11-38-6-5-28(30,31)20(12-38)14-40/h2-4,7-9,17,20,40H,5-6,10-16H2,1H3/t20-/m0/s1
InChIKeyBKIGXELGDXVHSF-FQEVSTJZSA-N
MW591.58 g/mol
LogP3.95
Rot. Bonds7

About 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 139349637) has the molecular formula C29H30F5N5O3 and a molecular weight of 591.58 g/mol. Its IUPAC name is 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 CID139349637
Molecular FormulaC29H30F5N5O3
Molecular Weight591.58 g/mol
Exact Mass591.23
IUPAC Name6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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(F)(F)[C@H](CO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H30F5N5O3/c1-37-17-35-36-25(37)10-27(15-42-16-27)19-3-2-4-21(9-19)39-13-23-22(26(39)41)7-18(8-24(23)29(32,33)34)11-38-6-5-28(30,31)20(12-38)14-40/h2-4,7-9,17,20,40H,5-6,10-16H2,1H3/t20-/m0/s1
InChIKeyBKIGXELGDXVHSF-FQEVSTJZSA-N
XLogP3.95
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 139349637) is 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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(F)(F)[C@H](CO)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 BKIGXELGDXVHSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30F5N5O3/c1-37-17-35-36-25(37)10-27(15-42-16-27)19-3-2-4-21(9-19)39-13-23-22(26(39)41)7-18(8-24(23)29(32,33)34)11-38-6-5-28(30,31)20(12-38)14-40/h2-4,7-9,17,20,40H,5-6,10-16H2,1H3/t20-/m0/s1.
What are the key properties of 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 591.58 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-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 139349637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).