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

C25H20F5N3O5 — CID 169319306

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H20F5N3O5/c1-36-15-7-8-31-20(11-15)33-12-17(21-18(26)9-16(37-2)10-19(21)27)22(24(33)35)32-23(34)13-3-5-14(6-4-13)38-25(28,29)30/h3-11,17,22H,12H2,1-2H3,(H,32,34)/t17-,22-/m0/s1
InChIKeyZSRQVNVOZXZUSL-JTSKRJEESA-N
MW537.44 g/mol
LogP4.20
Rot. Bonds7

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319306) has the molecular formula C25H20F5N3O5 and a molecular weight of 537.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319306
Molecular FormulaC25H20F5N3O5
Molecular Weight537.44 g/mol
Exact Mass537.13
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H20F5N3O5/c1-36-15-7-8-31-20(11-15)33-12-17(21-18(26)9-16(37-2)10-19(21)27)22(24(33)35)32-23(34)13-3-5-14(6-4-13)38-25(28,29)30/h3-11,17,22H,12H2,1-2H3,(H,32,34)/t17-,22-/m0/s1
InChIKeyZSRQVNVOZXZUSL-JTSKRJEESA-N
XLogP4.20
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.20
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-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319306) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZSRQVNVOZXZUSL-JTSKRJEESA-N. The full InChI is InChI=1S/C25H20F5N3O5/c1-36-15-7-8-31-20(11-15)33-12-17(21-18(26)9-16(37-2)10-19(21)27)22(24(33)35)32-23(34)13-3-5-14(6-4-13)38-25(28,29)30/h3-11,17,22H,12H2,1-2H3,(H,32,34)/t17-,22-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 537.44 g/mol, XLogP of 4.20, 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-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).