(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

C23H29F3N6O3 — CID 118568428

IUPAC(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
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CC[C@@H]2CN(C(=O)NCCc3cn[nH]n3)C[C@@H]2CC1
InChIInChI=1S/C23H29F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-2,4-5,13,17-18H,3,6-12,14-15H2,(H,27,34)(H,28,29,30)/t17-,18+
InChIKeyXGRBHGWCFQVTNW-HDICACEKSA-N
MW494.52 g/mol
LogP2.76
Rot. Bonds7

About (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

(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 (PubChem CID 118568428) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118568428
Molecular FormulaC23H29F3N6O3
Molecular Weight494.52 g/mol
Exact Mass494.23
IUPAC Name(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
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CC[C@@H]2CN(C(=O)NCCc3cn[nH]n3)C[C@@H]2CC1
InChIInChI=1S/C23H29F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-2,4-5,13,17-18H,3,6-12,14-15H2,(H,27,34)(H,28,29,30)/t17-,18+
InChIKeyXGRBHGWCFQVTNW-HDICACEKSA-N
XLogP2.76
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 139458295
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-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
(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
(3S)-1-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 94109320
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
(3aR,7aR)-5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118555867
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
(2R)-4-[3-[4-(trifluoromethoxy)phenyl]propanoyl]morpholine-2-carboxamide
CID 95174211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCc1ccc(OC(F)(F)F)cc1)N1CC[C@@H]2CN(C(=O)NCCc3cn[nH]n3)C[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is XGRBHGWCFQVTNW-HDICACEKSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c24-23(25,26)35-20-4-1-16(2-5-20)3-6-21(33)31-11-8-17-14-32(15-18(17)9-12-31)22(34)27-10-7-19-13-28-30-29-19/h1-2,4-5,13,17-18H,3,6-12,14-15H2,(H,27,34)(H,28,29,30)/t17-,18+.
What are the key properties of (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?
(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 has a molecular weight of 494.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).