1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide

C33H30Cl2F3N7O2 — CID 15953102

About 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide

1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide (PubChem CID 15953102) has the molecular formula C33H30Cl2F3N7O2 and a molecular weight of 684.55 g/mol. Its IUPAC name is 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide
• PubChem CID: 15953102
• Molecular Formula: C33H30Cl2F3N7O2
• Molecular Weight: 684.55 g/mol
• Exact Mass: 683.18
• IUPAC Name: 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide
• SMILES: CCNC1(C(N)=O)CCN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n23)CC1
• InChI: InChI=1S/C33H30Cl2F3N7O2/c1-2-40-32(29(39)46)15-17-43(18-16-32)30-41-27(22-7-13-25(35)14-8-22)26(21-5-11-24(34)12-6-21)28-42-44(31(47)45(28)30)19-20-3-9-23(10-4-20)33(36,37)38/h3-14,40H,2,15-19H2,1H3,(H2,39,46)
• InChIKey: MVMQEHPANWDPNH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide?

The IUPAC name of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide (CID 15953102) is 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide.

What is the SMILES notation for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide?

The canonical SMILES for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide is CCNC1(C(N)=O)CCN(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n23)CC1.

What is the InChIKey of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide?

The InChIKey is MVMQEHPANWDPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N7O2/c1-2-40-32(29(39)46)15-17-43(18-16-32)30-41-27(22-7-13-25(35)14-8-22)26(21-5-11-24(34)12-6-21)28-42-44(31(47)45(28)30)19-20-3-9-23(10-4-20)33(36,37)38/h3-14,40H,2,15-19H2,1H3,(H2,39,46).

What are the key properties of 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide?

1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide has a molecular weight of 684.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7,8-bis(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-(ethylamino)piperidine-4-carboxamide is sourced from PubChem (CID 15953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).