6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C25H24F3N5O3 — CID 139350286

IUPAC6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H24F3N5O3/c1-14(6-22-30-29-13-31(22)2)15-4-3-5-17(7-15)33-12-20-19(24(33)36)8-16(9-21(20)25(26,27)28)23(35)32-10-18(34)11-32/h3-5,7-9,13-14,18,34H,6,10-12H2,1-2H3/t14-/m1/s1
InChIKeyFOMOMQNPJVDRPT-CQSZACIVSA-N
MW499.49 g/mol
LogP3.16
Rot. Bonds5

About 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350286) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350286
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C25H24F3N5O3/c1-14(6-22-30-29-13-31(22)2)15-4-3-5-17(7-15)33-12-20-19(24(33)36)8-16(9-21(20)25(26,27)28)23(35)32-10-18(34)11-32/h3-5,7-9,13-14,18,34H,6,10-12H2,1-2H3/t14-/m1/s1
InChIKeyFOMOMQNPJVDRPT-CQSZACIVSA-N
XLogP3.16
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-acetyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350174
6-bromo-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349728
6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350002
6-[[(212C)ethyl(2-fluoro(212C)ethyl)amino]methyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;hydrate
CID 167543953
2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(pyrrolidin-3-ylamino)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349726
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[(3R)-piperidin-3-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350549
6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
CID 139350673
2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869178
2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378844
4-(2-hydroxypropan-2-yl)-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 139349869
2-[4-fluoro-3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361043
6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360921

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350286) is 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FOMOMQNPJVDRPT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-14(6-22-30-29-13-31(22)2)15-4-3-5-17(7-15)33-12-20-19(24(33)36)8-16(9-21(20)25(26,27)28)23(35)32-10-18(34)11-32/h3-5,7-9,13-14,18,34H,6,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 499.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyazetidine-1-carbonyl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).