N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

C40H50F4N8O4 — CID 123232449

About N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (PubChem CID 123232449) has the molecular formula C40H50F4N8O4 and a molecular weight of 782.88 g/mol. Its IUPAC name is N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
• PubChem CID: 123232449
• Molecular Formula: C40H50F4N8O4
• Molecular Weight: 782.88 g/mol
• Exact Mass: 782.39
• IUPAC Name: N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
• SMILES: CC1(C(=O)NC(c2ncc(-c3ccc(-c4ncc(-c5cnc(C(NC(=O)C6(C)CCC(F)(F)CO6)C(C)(C)C)[nH]5)cn4)cc3)[nH]2)C(C)(C)C)CCC(F)(F)CO1
• InChI: InChI=1S/C40H50F4N8O4/c1-35(2,3)28(51-33(53)37(7)13-15-39(41,42)21-55-37)31-47-19-26(49-31)23-9-11-24(12-10-23)30-45-17-25(18-46-30)27-20-48-32(50-27)29(36(4,5)6)52-34(54)38(8)14-16-40(43,44)22-56-38/h9-12,17-20,28-29H,13-16,21-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,53)(H,52,54)
• InChIKey: QRJOXRCDIHSVEO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.88
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The IUPAC name of N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (CID 123232449) is N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.

What is the SMILES notation for N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The canonical SMILES for N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is CC1(C(=O)NC(c2ncc(-c3ccc(-c4ncc(-c5cnc(C(NC(=O)C6(C)CCC(F)(F)CO6)C(C)(C)C)[nH]5)cn4)cc3)[nH]2)C(C)(C)C)CCC(F)(F)CO1.

What is the InChIKey of N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The InChIKey is QRJOXRCDIHSVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4N8O4/c1-35(2,3)28(51-33(53)37(7)13-15-39(41,42)21-55-37)31-47-19-26(49-31)23-9-11-24(12-10-23)30-45-17-25(18-46-30)27-20-48-32(50-27)29(36(4,5)6)52-34(54)38(8)14-16-40(43,44)22-56-38/h9-12,17-20,28-29H,13-16,21-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,53)(H,52,54).

What are the key properties of N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide has a molecular weight of 782.88 g/mol, XLogP of 7.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is sourced from PubChem (CID 123232449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).