N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide

C23H20F3N3OS — CID 3069431

IUPACN-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESCN1c2ccccc2C(c2ccsc2)=NCC1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3OS/c1-29-18(13-28-22(30)15-6-8-17(9-7-15)23(24,25)26)12-27-21(16-10-11-31-14-16)19-4-2-3-5-20(19)29/h2-11,14,18H,12-13H2,1H3,(H,28,30)
InChIKeyINTATWHIWBIZRK-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.85
Rot. Bonds4

About N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide

N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 3069431) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID3069431
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESCN1c2ccccc2C(c2ccsc2)=NCC1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3OS/c1-29-18(13-28-22(30)15-6-8-17(9-7-15)23(24,25)26)12-27-21(16-10-11-31-14-16)19-4-2-3-5-20(19)29/h2-11,14,18H,12-13H2,1H3,(H,28,30)
InChIKeyINTATWHIWBIZRK-UHFFFAOYSA-N
XLogP4.85
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide (CID 3069431) is N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide is CN1c2ccccc2C(c2ccsc2)=NCC1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is INTATWHIWBIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-29-18(13-28-22(30)15-6-8-17(9-7-15)23(24,25)26)12-27-21(16-10-11-31-14-16)19-4-2-3-5-20(19)29/h2-11,14,18H,12-13H2,1H3,(H,28,30).
What are the key properties of N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide?
N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 443.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3069431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).