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

C29H26F5N3O5 — CID 169319073

IUPACN-[(3S,4R)-1-[1-(cyclopropylmethyl)-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(CC4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F5N3O5/c1-15-9-10-36(13-16-3-4-16)28(40)25(15)37-14-20(23-21(30)11-19(41-2)12-22(23)31)24(27(37)39)35-26(38)17-5-7-18(8-6-17)42-29(32,33)34/h5-12,16,20,24H,3-4,13-14H2,1-2H3,(H,35,38)/t20-,24-/m0/s1
InChIKeyNOJRXUMXPHYCBU-RDPSFJRHSA-N
MW591.53 g/mol
LogP4.68
Rot. Bonds8

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

N-[(3S,4R)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319073) has the molecular formula C29H26F5N3O5 and a molecular weight of 591.53 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319073
Molecular FormulaC29H26F5N3O5
Molecular Weight591.53 g/mol
Exact Mass591.18
IUPAC NameN-[(3S,4R)-1-[1-(cyclopropylmethyl)-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(CC4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F5N3O5/c1-15-9-10-36(13-16-3-4-16)28(40)25(15)37-14-20(23-21(30)11-19(41-2)12-22(23)31)24(27(37)39)35-26(38)17-5-7-18(8-6-17)42-29(32,33)34/h5-12,16,20,24H,3-4,13-14H2,1-2H3,(H,35,38)/t20-,24-/m0/s1
InChIKeyNOJRXUMXPHYCBU-RDPSFJRHSA-N
XLogP4.68
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319073) is N-[(3S,4R)-1-[1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)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-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is NOJRXUMXPHYCBU-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H26F5N3O5/c1-15-9-10-36(13-16-3-4-16)28(40)25(15)37-14-20(23-21(30)11-19(41-2)12-22(23)31)24(27(37)39)35-26(38)17-5-7-18(8-6-17)42-29(32,33)34/h5-12,16,20,24H,3-4,13-14H2,1-2H3,(H,35,38)/t20-,24-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 591.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).