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

C31H31F5N4O7 — CID 169318938

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOCC(C(=O)N(C)C)n1ccc(C)c(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O
InChIInChI=1S/C31H31F5N4O7/c1-16-10-11-39(23(15-45-4)28(42)38(2)3)30(44)26(16)40-14-20(24-21(32)12-19(46-5)13-22(24)33)25(29(40)43)37-27(41)17-6-8-18(9-7-17)47-31(34,35)36/h6-13,20,23,25H,14-15H2,1-5H3,(H,37,41)/t20-,23?,25-/m0/s1
InChIKeyRRPCJBPTBAWEIV-XTBBCBASSA-N
MW666.60 g/mol
LogP3.55
Rot. Bonds10

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169318938) has the molecular formula C31H31F5N4O7 and a molecular weight of 666.60 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169318938
Molecular FormulaC31H31F5N4O7
Molecular Weight666.60 g/mol
Exact Mass666.21
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOCC(C(=O)N(C)C)n1ccc(C)c(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O
InChIInChI=1S/C31H31F5N4O7/c1-16-10-11-39(23(15-45-4)28(42)38(2)3)30(44)26(16)40-14-20(24-21(32)12-19(46-5)13-22(24)33)25(29(40)43)37-27(41)17-6-8-18(9-7-17)47-31(34,35)36/h6-13,20,23,25H,14-15H2,1-5H3,(H,37,41)/t20-,23?,25-/m0/s1
InChIKeyRRPCJBPTBAWEIV-XTBBCBASSA-N
XLogP3.55
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-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)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169318938) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COCC(C(=O)N(C)C)n1ccc(C)c(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is RRPCJBPTBAWEIV-XTBBCBASSA-N. The full InChI is InChI=1S/C31H31F5N4O7/c1-16-10-11-39(23(15-45-4)28(42)38(2)3)30(44)26(16)40-14-20(24-21(32)12-19(46-5)13-22(24)33)25(29(40)43)37-27(41)17-6-8-18(9-7-17)47-31(34,35)36/h6-13,20,23,25H,14-15H2,1-5H3,(H,37,41)/t20-,23?,25-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 666.60 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169318938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).