6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one

C27H23F6N3O4 — CID 139349613

IUPAC6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@H](Cc1nocc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H23F6N3O4/c1-14(7-23-22(13-40-34-23)27(31,32)33)15-3-2-4-17(8-15)36-12-20-19(25(36)39)9-16(10-21(20)26(28,29)30)24(38)35-6-5-18(37)11-35/h2-4,8-10,13-14,18,37H,5-7,11-12H2,1H3/t14-,18+/m1/s1
InChIKeyZJGXBVRHQXZXEI-KDOFPFPSSA-N
MW567.49 g/mol
LogP5.43
Rot. Bonds5

About 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one

6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 139349613) has the molecular formula C27H23F6N3O4 and a molecular weight of 567.49 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID139349613
Molecular FormulaC27H23F6N3O4
Molecular Weight567.49 g/mol
Exact Mass567.16
IUPAC Name6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
SMILESC[C@H](Cc1nocc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H23F6N3O4/c1-14(7-23-22(13-40-34-23)27(31,32)33)15-3-2-4-17(8-15)36-12-20-19(25(36)39)9-16(10-21(20)26(28,29)30)24(38)35-6-5-18(37)11-35/h2-4,8-10,13-14,18,37H,5-7,11-12H2,1H3/t14-,18+/m1/s1
InChIKeyZJGXBVRHQXZXEI-KDOFPFPSSA-N
XLogP5.43
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one (CID 139349613) is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one is C[C@H](Cc1nocc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is ZJGXBVRHQXZXEI-KDOFPFPSSA-N. The full InChI is InChI=1S/C27H23F6N3O4/c1-14(7-23-22(13-40-34-23)27(31,32)33)15-3-2-4-17(8-15)36-12-20-19(25(36)39)9-16(10-21(20)26(28,29)30)24(38)35-6-5-18(37)11-35/h2-4,8-10,13-14,18,37H,5-7,11-12H2,1H3/t14-,18+/m1/s1.
What are the key properties of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?
6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 567.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).