[4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C24H24ClF6N5O — CID 137486044

About [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 137486044) has the molecular formula C24H24ClF6N5O and a molecular weight of 547.93 g/mol. Its IUPAC name is [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• PubChem CID: 137486044
• Molecular Formula: C24H24ClF6N5O
• Molecular Weight: 547.93 g/mol
• Exact Mass: 547.16
• IUPAC Name: [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• SMILES: O=C(N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)CC2)C3)CC1)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C24H24ClF6N5O/c25-16-1-2-17-15(11-16)12-35(22(7-8-22)24(29,30)31)13-18-32-33-19(36(17)18)14-3-9-34(10-4-14)20(37)21(5-6-21)23(26,27)28/h1-2,11,14H,3-10,12-13H2
• InChIKey: FRYKBQCNUHXMPT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The IUPAC name of [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 137486044) is [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

What is the SMILES notation for [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The canonical SMILES for [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is O=C(N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)CC2)C3)CC1)C1(C(F)(F)F)CC1.

What is the InChIKey of [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The InChIKey is FRYKBQCNUHXMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF6N5O/c25-16-1-2-17-15(11-16)12-35(22(7-8-22)24(29,30)31)13-18-32-33-19(36(17)18)14-3-9-34(10-4-14)20(37)21(5-6-21)23(26,27)28/h1-2,11,14H,3-10,12-13H2.

What are the key properties of [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

[4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 547.93 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-chloro-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 137486044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).