5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide

C30H22Cl2F6N8O3 — CID 58047811

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 58047811) has the molecular formula C30H22Cl2F6N8O3 and a molecular weight of 727.45 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
• PubChem CID: 58047811
• Molecular Formula: C30H22Cl2F6N8O3
• Molecular Weight: 727.45 g/mol
• Exact Mass: 726.11
• IUPAC Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)c2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C30H22Cl2F6N8O3/c1-15-10-18(31)11-22(27(48)40-16(2)17-5-7-20(8-6-17)49-30(36,37)38)21(15)13-25(47)24-12-19(14-45-43-28(41-44-45)29(33,34)35)42-46(24)26-23(32)4-3-9-39-26/h3-12,16H,13-14H2,1-2H3,(H,40,48)
• InChIKey: JLLSAHTVMSQHSN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.45
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?

The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 58047811) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide.

What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?

The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide is Cc1cc(Cl)cc(C(=O)NC(C)c2ccc(OC(F)(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?

The InChIKey is JLLSAHTVMSQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F6N8O3/c1-15-10-18(31)11-22(27(48)40-16(2)17-5-7-20(8-6-17)49-30(36,37)38)21(15)13-25(47)24-12-19(14-45-43-28(41-44-45)29(33,34)35)42-46(24)26-23(32)4-3-9-39-26/h3-12,16H,13-14H2,1-2H3,(H,40,48).

What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 727.45 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 58047811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).