3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide

C27H25F4N3O2 — CID 19766230

IUPAC3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide
SMILESCOC(C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F4N3O2/c1-34-19(17-33-25(35)26(36-2,27(29,30)31)18-10-4-3-5-11-18)16-32-24(20-12-6-8-14-22(20)28)21-13-7-9-15-23(21)34/h3-15,19H,16-17H2,1-2H3,(H,33,35)
InChIKeyMTGNVJNIHBKCLZ-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.70
Rot. Bonds6

About 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide

3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide (PubChem CID 19766230) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide
PubChem CID19766230
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide
SMILESCOC(C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F4N3O2/c1-34-19(17-33-25(35)26(36-2,27(29,30)31)18-10-4-3-5-11-18)16-32-24(20-12-6-8-14-22(20)28)21-13-7-9-15-23(21)34/h3-15,19H,16-17H2,1-2H3,(H,33,35)
InChIKeyMTGNVJNIHBKCLZ-UHFFFAOYSA-N
XLogP4.70
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide (CID 19766230) is 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide is COC(C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide?
The InChIKey is MTGNVJNIHBKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-34-19(17-33-25(35)26(36-2,27(29,30)31)18-10-4-3-5-11-18)16-32-24(20-12-6-8-14-22(20)28)21-13-7-9-15-23(21)34/h3-15,19H,16-17H2,1-2H3,(H,33,35).
What are the key properties of 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide?
3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide has a molecular weight of 499.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 19766230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).