N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C24H17F6N3O3 — CID 169319189

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3F)C(=O)[C@H]2NC(=O)c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C24H17F6N3O3/c1-36-14-9-17(26)19(18(27)10-14)15-11-33(21-16(25)3-2-8-31-21)23(35)20(15)32-22(34)12-4-6-13(7-5-12)24(28,29)30/h2-10,15,20H,11H2,1H3,(H,32,34)/t15-,20-/m0/s1
InChIKeyLQMKCULWZSYXMM-YWZLYKJASA-N
MW509.41 g/mol
LogP4.46
Rot. Bonds5

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 169319189) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID169319189
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3F)C(=O)[C@H]2NC(=O)c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C24H17F6N3O3/c1-36-14-9-17(26)19(18(27)10-14)15-11-33(21-16(25)3-2-8-31-21)23(35)20(15)32-22(34)12-4-6-13(7-5-12)24(28,29)30/h2-10,15,20H,11H2,1H3,(H,32,34)/t15-,20-/m0/s1
InChIKeyLQMKCULWZSYXMM-YWZLYKJASA-N
XLogP4.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 169319189) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is COc1cc(F)c([C@@H]2CN(c3ncccc3F)C(=O)[C@H]2NC(=O)c2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is LQMKCULWZSYXMM-YWZLYKJASA-N. The full InChI is InChI=1S/C24H17F6N3O3/c1-36-14-9-17(26)19(18(27)10-14)15-11-33(21-16(25)3-2-8-31-21)23(35)20(15)32-22(34)12-4-6-13(7-5-12)24(28,29)30/h2-10,15,20H,11H2,1H3,(H,32,34)/t15-,20-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 509.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169319189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).