(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide

C25H30F3N3O — CID 162589123

IUPAC(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide
SMILESC[C@]12CN(Cc3ccccc3)C[C@@H]1CCCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H30F3N3O/c1-24-17-30(15-20-6-3-2-4-7-20)16-22(24)8-5-13-31(18-24)23(32)29-14-19-9-11-21(12-10-19)25(26,27)28/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyCSFPXBYQQZXPHD-LADGPHEKSA-N
MW445.53 g/mol
LogP5.15
Rot. Bonds4

About (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide

(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide (PubChem CID 162589123) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide
PubChem CID162589123
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide
SMILESC[C@]12CN(Cc3ccccc3)C[C@@H]1CCCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H30F3N3O/c1-24-17-30(15-20-6-3-2-4-7-20)16-22(24)8-5-13-31(18-24)23(32)29-14-19-9-11-21(12-10-19)25(26,27)28/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyCSFPXBYQQZXPHD-LADGPHEKSA-N
XLogP5.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide?
The IUPAC name of (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide (CID 162589123) is (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide.
What is the SMILES notation for (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide?
The canonical SMILES for (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide is C[C@]12CN(Cc3ccccc3)C[C@@H]1CCCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide?
The InChIKey is CSFPXBYQQZXPHD-LADGPHEKSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-24-17-30(15-20-6-3-2-4-7-20)16-22(24)8-5-13-31(18-24)23(32)29-14-19-9-11-21(12-10-19)25(26,27)28/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,29,32)/t22-,24+/m0/s1.
What are the key properties of (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide?
(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide is sourced from PubChem (CID 162589123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).