[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C33H35F3N2O6 — CID 123522815

IUPAC[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C33H35F3N2O6/c1-20-26(19-22-8-5-4-6-9-22)24(18-23-12-14-25(15-13-23)33(34,35)36)10-7-11-27(32(41)43-20)38-31(40)29-30(44-21(2)39)28(42-3)16-17-37-29/h4-6,8-9,12-17,20,24,26-27H,7,10-11,18-19H2,1-3H3,(H,38,40)
InChIKeyQPUOXPXKJBWWCT-UHFFFAOYSA-N
MW612.65 g/mol
LogP5.97
Rot. Bonds8

About [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 123522815) has the molecular formula C33H35F3N2O6 and a molecular weight of 612.65 g/mol. Its IUPAC name is [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID123522815
Molecular FormulaC33H35F3N2O6
Molecular Weight612.65 g/mol
Exact Mass612.24
IUPAC Name[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C33H35F3N2O6/c1-20-26(19-22-8-5-4-6-9-22)24(18-23-12-14-25(15-13-23)33(34,35)36)10-7-11-27(32(41)43-20)38-31(40)29-30(44-21(2)39)28(42-3)16-17-37-29/h4-6,8-9,12-17,20,24,26-27H,7,10-11,18-19H2,1-3H3,(H,38,40)
InChIKeyQPUOXPXKJBWWCT-UHFFFAOYSA-N
XLogP5.97
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
[2-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 163518392
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501749
[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 118653382
N-[8-benzyl-7-[[4-[[4-benzyl-8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methyl-9-oxooxonan-2-yl]methyl]phenyl]methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123657123
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[[(2R,3S,4S,7S)-2-benzyl-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118652485

Frequently Asked Questions

What is the IUPAC name of [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 123522815) is [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)NC2CCCC(Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is QPUOXPXKJBWWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O6/c1-20-26(19-22-8-5-4-6-9-22)24(18-23-12-14-25(15-13-23)33(34,35)36)10-7-11-27(32(41)43-20)38-31(40)29-30(44-21(2)39)28(42-3)16-17-37-29/h4-6,8-9,12-17,20,24,26-27H,7,10-11,18-19H2,1-3H3,(H,38,40).
What are the key properties of [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 612.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 123522815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).