(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one

C23H16F5N5O2 — CID 167271335

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one
SMILESO=C1[C@H](C2COC2)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H16F5N5O2/c24-15-3-11(12-6-31-32(7-12)23(26,27)28)4-16(25)20(15)21-19(13-8-35-9-13)22(34)33(21)14-1-2-17-18(5-14)30-10-29-17/h1-7,10,13,19,21H,8-9H2,(H,29,30)/t19-,21-/m1/s1
InChIKeyBWUYNUYTORITBL-TZIWHRDSSA-N
MW489.40 g/mol
LogP4.53
Rot. Bonds4

About (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one

(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one (PubChem CID 167271335) has the molecular formula C23H16F5N5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one
PubChem CID167271335
Molecular FormulaC23H16F5N5O2
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one
SMILESO=C1[C@H](C2COC2)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H16F5N5O2/c24-15-3-11(12-6-31-32(7-12)23(26,27)28)4-16(25)20(15)21-19(13-8-35-9-13)22(34)33(21)14-1-2-17-18(5-14)30-10-29-17/h1-7,10,13,19,21H,8-9H2,(H,29,30)/t19-,21-/m1/s1
InChIKeyBWUYNUYTORITBL-TZIWHRDSSA-N
XLogP4.53
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one (CID 167271335) is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one is O=C1[C@H](C2COC2)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The InChIKey is BWUYNUYTORITBL-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H16F5N5O2/c24-15-3-11(12-6-31-32(7-12)23(26,27)28)4-16(25)20(15)21-19(13-8-35-9-13)22(34)33(21)14-1-2-17-18(5-14)30-10-29-17/h1-7,10,13,19,21H,8-9H2,(H,29,30)/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one has a molecular weight of 489.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one is sourced from PubChem (CID 167271335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).