(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid

C38H35F3N4O7 — CID 129047587

IUPAC(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid
SMILESCN1C(=O)c2ccc(cc2)OC[C@@H]2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)CN(c2ccc3ccccc3c2)C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C38H35F3N4O7/c1-43-32(37(50)51)15-16-33(46)45(29-12-9-23-5-2-3-6-25(23)18-29)21-34(47)44-20-28(42-35(48)26-7-4-8-27(17-26)38(39,40)41)19-30(44)22-52-31-13-10-24(11-14-31)36(43)49/h2-14,17-18,28,30,32H,15-16,19-22H2,1H3,(H,42,48)(H,50,51)/t28-,30+,32+/m1/s1
InChIKeyLUSANEHUYVYJEO-YUJJRVTMSA-N
MW716.71 g/mol
LogP4.99
Rot. Bonds4

About (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid

(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid (PubChem CID 129047587) has the molecular formula C38H35F3N4O7 and a molecular weight of 716.71 g/mol. Its IUPAC name is (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid.

Molecular Properties

Compound Name(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid
PubChem CID129047587
Molecular FormulaC38H35F3N4O7
Molecular Weight716.71 g/mol
Exact Mass716.25
IUPAC Name(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid
SMILESCN1C(=O)c2ccc(cc2)OC[C@@H]2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)CN(c2ccc3ccccc3c2)C(=O)CC[C@H]1C(=O)O
InChIInChI=1S/C38H35F3N4O7/c1-43-32(37(50)51)15-16-33(46)45(29-12-9-23-5-2-3-6-25(23)18-29)21-34(47)44-20-28(42-35(48)26-7-4-8-27(17-26)38(39,40)41)19-30(44)22-52-31-13-10-24(11-14-31)36(43)49/h2-14,17-18,28,30,32H,15-16,19-22H2,1H3,(H,42,48)(H,50,51)/t28-,30+,32+/m1/s1
InChIKeyLUSANEHUYVYJEO-YUJJRVTMSA-N
XLogP4.99
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6R,15S)-9-hydroxy-16-methyl-11-naphthalen-2-yl-12,17-dioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid
CID 129047589
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822152
3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 136525672
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822243
(4S,6R,15S)-11,16,19,20-tetramethyl-N-(naphthalen-2-ylmethyl)-9,12,17-trioxo-6-(3-pyridin-4-ylpropanoylamino)-2-oxa-8,11,16,20-tetrazatetracyclo[16.5.2.04,8.021,25]pentacosa-1(24),18,21(25),22-tetraene-15-carboxamide
CID 140753555
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7547797
[(6aR,8R)-11-oxo-2-[4-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl]carbamic acid
CID 71183255
N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)benzamide
CID 12942336
N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233

Frequently Asked Questions

What is the IUPAC name of (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid?
The IUPAC name of (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid (CID 129047587) is (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid.
What is the SMILES notation for (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid?
The canonical SMILES for (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid is CN1C(=O)c2ccc(cc2)OC[C@@H]2C[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)CN(c2ccc3ccccc3c2)C(=O)CC[C@H]1C(=O)O.
What is the InChIKey of (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid?
The InChIKey is LUSANEHUYVYJEO-YUJJRVTMSA-N. The full InChI is InChI=1S/C38H35F3N4O7/c1-43-32(37(50)51)15-16-33(46)45(29-12-9-23-5-2-3-6-25(23)18-29)21-34(47)44-20-28(42-35(48)26-7-4-8-27(17-26)38(39,40)41)19-30(44)22-52-31-13-10-24(11-14-31)36(43)49/h2-14,17-18,28,30,32H,15-16,19-22H2,1H3,(H,42,48)(H,50,51)/t28-,30+,32+/m1/s1.
What are the key properties of (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid?
(4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid has a molecular weight of 716.71 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,15S)-16-methyl-11-naphthalen-2-yl-9,12,17-trioxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2-oxa-8,11,16-triazatricyclo[16.2.2.04,8]docosa-1(21),18(22),19-triene-15-carboxylic acid is sourced from PubChem (CID 129047587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).