(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide

C23H28F4N6O3 — CID 139458721

IUPAC(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
SMILESCN(Cc1cn[nH]n1)C(=O)N1CC2CCN(C(=O)CCc3ccc(OC(F)(F)F)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C23H28F4N6O3/c1-31(14-18-11-28-30-29-18)22(35)33-12-16-6-8-32(9-7-17(16)13-33)21(34)5-3-15-2-4-20(19(24)10-15)36-23(25,26)27/h2,4,10-11,16-17H,3,5-9,12-14H2,1H3,(H,28,29,30)/t16-,17?/m1/s1
InChIKeyKCLKXBWTHGPXQQ-TZHYSIJRSA-N
MW512.51 g/mol
LogP3.20
Rot. Bonds6

About (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide

(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide (PubChem CID 139458721) has the molecular formula C23H28F4N6O3 and a molecular weight of 512.51 g/mol. Its IUPAC name is (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
PubChem CID139458721
Molecular FormulaC23H28F4N6O3
Molecular Weight512.51 g/mol
Exact Mass512.22
IUPAC Name(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
SMILESCN(Cc1cn[nH]n1)C(=O)N1CC2CCN(C(=O)CCc3ccc(OC(F)(F)F)c(F)c3)CC[C@@H]2C1
InChIInChI=1S/C23H28F4N6O3/c1-31(14-18-11-28-30-29-18)22(35)33-12-16-6-8-32(9-7-17(16)13-33)21(34)5-3-15-2-4-20(19(24)10-15)36-23(25,26)27/h2,4,10-11,16-17H,3,5-9,12-14H2,1H3,(H,28,29,30)/t16-,17?/m1/s1
InChIKeyKCLKXBWTHGPXQQ-TZHYSIJRSA-N
XLogP3.20
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide with MolForge

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Related Compounds

1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 155802961
(3aR,8aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 118568428
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-[(3aR,8aS)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-4-(2H-triazol-4-yl)butan-1-one
CID 134464328
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119517359
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55617869

Frequently Asked Questions

What is the IUPAC name of (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The IUPAC name of (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide (CID 139458721) is (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide is CN(Cc1cn[nH]n1)C(=O)N1CC2CCN(C(=O)CCc3ccc(OC(F)(F)F)c(F)c3)CC[C@@H]2C1.
What is the InChIKey of (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The InChIKey is KCLKXBWTHGPXQQ-TZHYSIJRSA-N. The full InChI is InChI=1S/C23H28F4N6O3/c1-31(14-18-11-28-30-29-18)22(35)33-12-16-6-8-32(9-7-17(16)13-33)21(34)5-3-15-2-4-20(19(24)10-15)36-23(25,26)27/h2,4,10-11,16-17H,3,5-9,12-14H2,1H3,(H,28,29,30)/t16-,17?/m1/s1.
What are the key properties of (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
(3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-N-(2H-triazol-4-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 139458721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).