4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

C22H19F3N4O2 — CID 164868866

IUPAC4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)F)C3=O)c2)COC1
InChIInChI=1S/C22H19F3N4O2/c1-28-12-26-27-20(28)18(23)22(10-31-11-22)13-4-2-5-14(8-13)29-9-17-15(19(24)25)6-3-7-16(17)21(29)30/h2-8,12,18-19H,9-11H2,1H3/t18-/m0/s1
InChIKeyNSHXDRBJMJVWNZ-SFHVURJKSA-N
MW428.41 g/mol
LogP3.89
Rot. Bonds5

About 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (PubChem CID 164868866) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
PubChem CID164868866
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)F)C3=O)c2)COC1
InChIInChI=1S/C22H19F3N4O2/c1-28-12-26-27-20(28)18(23)22(10-31-11-22)13-4-2-5-14(8-13)29-9-17-15(19(24)25)6-3-7-16(17)21(29)30/h2-8,12,18-19H,9-11H2,1H3/t18-/m0/s1
InChIKeyNSHXDRBJMJVWNZ-SFHVURJKSA-N
XLogP3.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (CID 164868866) is 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)F)C3=O)c2)COC1.
What is the InChIKey of 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is NSHXDRBJMJVWNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-28-12-26-27-20(28)18(23)22(10-31-11-22)13-4-2-5-14(8-13)29-9-17-15(19(24)25)6-3-7-16(17)21(29)30/h2-8,12,18-19H,9-11H2,1H3/t18-/m0/s1.
What are the key properties of 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 428.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164868866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).