(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C23H24F3N3O4 — CID 172565580

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCCCc3c(C)cccc32)n1
InChIInChI=1S/C23H24F3N3O4/c1-12-6-5-8-16-15(12)7-3-4-9-28(16)21(32)18-19(30)20(31)22(33)29(18)17-11-14(23(24,25)26)10-13(2)27-17/h5-6,8,10-11,18-20,30-31H,3-4,7,9H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeySXHMVGDELJTCNN-UFYCRDLUSA-N
MW463.46 g/mol
LogP2.52
Rot. Bonds2

About (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 172565580) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID172565580
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCCCc3c(C)cccc32)n1
InChIInChI=1S/C23H24F3N3O4/c1-12-6-5-8-16-15(12)7-3-4-9-28(16)21(32)18-19(30)20(31)22(33)29(18)17-11-14(23(24,25)26)10-13(2)27-17/h5-6,8,10-11,18-20,30-31H,3-4,7,9H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeySXHMVGDELJTCNN-UFYCRDLUSA-N
XLogP2.52
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 172555078
(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006074
(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006017
N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826375
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550652
(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
CID 169178456
(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 170261477
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482
2-methylsulfanyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxylic acid
CID 175565412
[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid
CID 170157318
(11aS)-6-chloro-10-methyl-5-[(1-methylpiperidin-4-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175886316
(3aR,11aS)-5-[2-[(3aR,7aR)-2-prop-2-enoyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826989

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 172565580) is (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N2CCCCc3c(C)cccc32)n1.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is SXHMVGDELJTCNN-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-12-6-5-8-16-15(12)7-3-4-9-28(16)21(32)18-19(30)20(31)22(33)29(18)17-11-14(23(24,25)26)10-13(2)27-17/h5-6,8,10-11,18-20,30-31H,3-4,7,9H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 463.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 172565580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).