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

C30H28F5N3O6 — CID 169319463

IUPACN-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F5N3O6/c1-15-9-10-37(14-23(39)16-3-4-16)29(42)26(15)38-13-20(24-21(31)11-19(43-2)12-22(24)32)25(28(38)41)36-27(40)17-5-7-18(8-6-17)44-30(33,34)35/h5-12,16,20,23,25,39H,3-4,13-14H2,1-2H3,(H,36,40)/t20-,23?,25-/m0/s1
InChIKeyGHPUXNFINGJZJR-XTBBCBASSA-N
MW621.56 g/mol
LogP4.04
Rot. Bonds9

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

N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319463) has the molecular formula C30H28F5N3O6 and a molecular weight of 621.56 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319463
Molecular FormulaC30H28F5N3O6
Molecular Weight621.56 g/mol
Exact Mass621.19
IUPAC NameN-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F5N3O6/c1-15-9-10-37(14-23(39)16-3-4-16)29(42)26(15)38-13-20(24-21(31)11-19(43-2)12-22(24)32)25(28(38)41)36-27(40)17-5-7-18(8-6-17)44-30(33,34)35/h5-12,16,20,23,25,39H,3-4,13-14H2,1-2H3,(H,36,40)/t20-,23?,25-/m0/s1
InChIKeyGHPUXNFINGJZJR-XTBBCBASSA-N
XLogP4.04
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319463) is N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C4CC4)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)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is GHPUXNFINGJZJR-XTBBCBASSA-N. The full InChI is InChI=1S/C30H28F5N3O6/c1-15-9-10-37(14-23(39)16-3-4-16)29(42)26(15)38-13-20(24-21(31)11-19(43-2)12-22(24)32)25(28(38)41)36-27(40)17-5-7-18(8-6-17)44-30(33,34)35/h5-12,16,20,23,25,39H,3-4,13-14H2,1-2H3,(H,36,40)/t20-,23?,25-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 621.56 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).