2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide

C25H29F6N3O — CID 21472104

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)CN(C(C)C)c2ccccc21
InChIInChI=1S/C25H29F6N3O/c1-15(2)33-13-19(14-34(16(3)4)22-8-6-5-7-21(22)33)32-23(35)11-17-9-10-18(24(26,27)28)12-20(17)25(29,30)31/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,32,35)
InChIKeyDIWRZCAEZYYOQA-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.89
Rot. Bonds5

About 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide

2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide (PubChem CID 21472104) has the molecular formula C25H29F6N3O and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide
PubChem CID21472104
Molecular FormulaC25H29F6N3O
Molecular Weight501.52 g/mol
Exact Mass501.22
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)CN(C(C)C)c2ccccc21
InChIInChI=1S/C25H29F6N3O/c1-15(2)33-13-19(14-34(16(3)4)22-8-6-5-7-21(22)33)32-23(35)11-17-9-10-18(24(26,27)28)12-20(17)25(29,30)31/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,32,35)
InChIKeyDIWRZCAEZYYOQA-UHFFFAOYSA-N
XLogP5.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide (CID 21472104) is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide is CC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)CN(C(C)C)c2ccccc21.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide?
The InChIKey is DIWRZCAEZYYOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O/c1-15(2)33-13-19(14-34(16(3)4)22-8-6-5-7-21(22)33)32-23(35)11-17-9-10-18(24(26,27)28)12-20(17)25(29,30)31/h5-10,12,15-16,19H,11,13-14H2,1-4H3,(H,32,35).
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide?
2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide has a molecular weight of 501.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 21472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).