N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C28H24F7N3O6 — CID 169319093

IUPACN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C28H24F7N3O6/c1-42-17-9-10-18(20(29)12-17)19-13-38(21-4-3-11-37(25(21)40)14-22(43-2)27(30,31)32)26(41)23(19)36-24(39)15-5-7-16(8-6-15)44-28(33,34)35/h3-12,19,22-23H,13-14H2,1-2H3,(H,36,39)/t19-,22?,23-/m0/s1
InChIKeyUBRRYAVSOSALGW-LRSMGMEUSA-N
MW631.50 g/mol
LogP4.40
Rot. Bonds9

About N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319093) has the molecular formula C28H24F7N3O6 and a molecular weight of 631.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319093
Molecular FormulaC28H24F7N3O6
Molecular Weight631.50 g/mol
Exact Mass631.16
IUPAC NameN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C28H24F7N3O6/c1-42-17-9-10-18(20(29)12-17)19-13-38(21-4-3-11-37(25(21)40)14-22(43-2)27(30,31)32)26(41)23(19)36-24(39)15-5-7-16(8-6-15)44-28(33,34)35/h3-12,19,22-23H,13-14H2,1-2H3,(H,36,39)/t19-,22?,23-/m0/s1
InChIKeyUBRRYAVSOSALGW-LRSMGMEUSA-N
XLogP4.40
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319093) is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UBRRYAVSOSALGW-LRSMGMEUSA-N. The full InChI is InChI=1S/C28H24F7N3O6/c1-42-17-9-10-18(20(29)12-17)19-13-38(21-4-3-11-37(25(21)40)14-22(43-2)27(30,31)32)26(41)23(19)36-24(39)15-5-7-16(8-6-15)44-28(33,34)35/h3-12,19,22-23H,13-14H2,1-2H3,(H,36,39)/t19-,22?,23-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 631.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).