3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide

C25H29F3N4O2 — CID 45361045

IUPAC3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
SMILESCN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O2/c1-31-20(11-12-22(33)30-19-5-3-2-4-6-19)15-29-24(34)23-21(31)13-14-32(23)16-17-7-9-18(10-8-17)25(26,27)28/h2-10,20-21,23H,11-16H2,1H3,(H,29,34)(H,30,33)/t20-,21+,23-/m0/s1
InChIKeyRPUNISRVZKMISA-XJUOHMSHSA-N
MW474.53 g/mol
LogP3.50
Rot. Bonds6

About 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide

3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide (PubChem CID 45361045) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
PubChem CID45361045
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
SMILESCN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O2/c1-31-20(11-12-22(33)30-19-5-3-2-4-6-19)15-29-24(34)23-21(31)13-14-32(23)16-17-7-9-18(10-8-17)25(26,27)28/h2-10,20-21,23H,11-16H2,1H3,(H,29,34)(H,30,33)/t20-,21+,23-/m0/s1
InChIKeyRPUNISRVZKMISA-XJUOHMSHSA-N
XLogP3.50
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide (CID 45361045) is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide is CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide?
The InChIKey is RPUNISRVZKMISA-XJUOHMSHSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-31-20(11-12-22(33)30-19-5-3-2-4-6-19)15-29-24(34)23-21(31)13-14-32(23)16-17-7-9-18(10-8-17)25(26,27)28/h2-10,20-21,23H,11-16H2,1H3,(H,29,34)(H,30,33)/t20-,21+,23-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide?
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide has a molecular weight of 474.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide is sourced from PubChem (CID 45361045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).