N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C24H21F5N4O4 — CID 169319127

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)n1
InChIInChI=1S/C24H21F5N4O4/c1-3-32-9-8-19(31-32)33-12-16(20-17(25)10-15(36-2)11-18(20)26)21(23(33)35)30-22(34)13-4-6-14(7-5-13)37-24(27,28)29/h4-11,16,21H,3,12H2,1-2H3,(H,30,34)/t16-,21-/m0/s1
InChIKeyNCSZHTLIRUQXNF-KKSFZXQISA-N
MW524.45 g/mol
LogP4.02
Rot. Bonds7

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319127) has the molecular formula C24H21F5N4O4 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319127
Molecular FormulaC24H21F5N4O4
Molecular Weight524.45 g/mol
Exact Mass524.15
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)n1
InChIInChI=1S/C24H21F5N4O4/c1-3-32-9-8-19(31-32)33-12-16(20-17(25)10-15(36-2)11-18(20)26)21(23(33)35)30-22(34)13-4-6-14(7-5-13)37-24(27,28)29/h4-11,16,21H,3,12H2,1-2H3,(H,30,34)/t16-,21-/m0/s1
InChIKeyNCSZHTLIRUQXNF-KKSFZXQISA-N
XLogP4.02
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319127) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is CCn1ccc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)n1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is NCSZHTLIRUQXNF-KKSFZXQISA-N. The full InChI is InChI=1S/C24H21F5N4O4/c1-3-32-9-8-19(31-32)33-12-16(20-17(25)10-15(36-2)11-18(20)26)21(23(33)35)30-22(34)13-4-6-14(7-5-13)37-24(27,28)29/h4-11,16,21H,3,12H2,1-2H3,(H,30,34)/t16-,21-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 524.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).