N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane

C26H30F6N6O — CID 153380948

About N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane

N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane (PubChem CID 153380948) has the molecular formula C26H30F6N6O and a molecular weight of 556.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane
• PubChem CID: 153380948
• Molecular Formula: C26H30F6N6O
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane
• SMILES: CC.CC(C1N=CNN1c1ncccn1)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC2)c1
• InChI: InChI=1S/C24H24F6N6O.C2H6/c1-14(19-33-13-34-36(19)21-31-7-2-8-32-21)35(12-15-3-4-15)20(37)16-9-17(11-18(10-16)23(25,26)27)22(5-6-22)24(28,29)30;1-2/h2,7-11,13-15,19H,3-6,12H2,1H3,(H,33,34);1-2H3
• InChIKey: DKFMZAAACCJTHD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane?

The IUPAC name of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane (CID 153380948) is N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane?

The canonical SMILES for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane is CC.CC(C1N=CNN1c1ncccn1)N(CC1CC1)C(=O)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CC2)c1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane?

The InChIKey is DKFMZAAACCJTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N6O.C2H6/c1-14(19-33-13-34-36(19)21-31-7-2-8-32-21)35(12-15-3-4-15)20(37)16-9-17(11-18(10-16)23(25,26)27)22(5-6-22)24(28,29)30;1-2/h2,7-11,13-15,19H,3-6,12H2,1H3,(H,33,34);1-2H3.

What are the key properties of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane?

N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane has a molecular weight of 556.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-5-[1-(trifluoromethyl)cyclopropyl]benzamide;ethane is sourced from PubChem (CID 153380948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).