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

C22H16F5N5O — CID 167271396

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@@H]1c1c(F)cc(-c2cnn(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H16F5N5O/c1-2-14-20(32(21(14)33)13-3-4-17-18(7-13)29-10-28-17)19-15(23)5-11(6-16(19)24)12-8-30-31(9-12)22(25,26)27/h3-10,14,20H,2H2,1H3,(H,28,29)/t14-,20-/m0/s1
InChIKeyUPPJUWLPVVOCLT-XOBRGWDASA-N
MW461.39 g/mol
LogP5.30
Rot. Bonds4

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

(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one (PubChem CID 167271396) has the molecular formula C22H16F5N5O and a molecular weight of 461.39 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
PubChem CID167271396
Molecular FormulaC22H16F5N5O
Molecular Weight461.39 g/mol
Exact Mass461.13
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@@H]1c1c(F)cc(-c2cnn(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H16F5N5O/c1-2-14-20(32(21(14)33)13-3-4-17-18(7-13)29-10-28-17)19-15(23)5-11(6-16(19)24)12-8-30-31(9-12)22(25,26)27/h3-10,14,20H,2H2,1H3,(H,28,29)/t14-,20-/m0/s1
InChIKeyUPPJUWLPVVOCLT-XOBRGWDASA-N
XLogP5.30
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one (CID 167271396) is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one is CC[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@@H]1c1c(F)cc(-c2cnn(C(F)(F)F)c2)cc1F.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one?
The InChIKey is UPPJUWLPVVOCLT-XOBRGWDASA-N. The full InChI is InChI=1S/C22H16F5N5O/c1-2-14-20(32(21(14)33)13-3-4-17-18(7-13)29-10-28-17)19-15(23)5-11(6-16(19)24)12-8-30-31(9-12)22(25,26)27/h3-10,14,20H,2H2,1H3,(H,28,29)/t14-,20-/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one has a molecular weight of 461.39 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one is sourced from PubChem (CID 167271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).