1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea

C37H41F4N9O4 — CID 69051469

About 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea

1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea (PubChem CID 69051469) has the molecular formula C37H41F4N9O4 and a molecular weight of 751.79 g/mol. Its IUPAC name is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea
• PubChem CID: 69051469
• Molecular Formula: C37H41F4N9O4
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.32
• IUPAC Name: 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea
• SMILES: O=C(Nc1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1)Nc1ccc(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cc1
• InChI: InChI=1S/C37H41F4N9O4/c38-36(39)15-27-18-53-20-29(36)49(27)33-44-31(45-34(46-33)50-28-16-37(40,41)30(50)21-54-19-28)23-3-7-25(8-4-23)42-35(52)43-26-9-5-24(6-10-26)32(51)48-13-11-47(12-14-48)17-22-1-2-22/h3-10,22,27-30H,1-2,11-21H2,(H2,42,43,52)
• InChIKey: RXACQYBBLNRTPM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea?

The IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea (CID 69051469) is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea.

What is the SMILES notation for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea?

The canonical SMILES for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea is O=C(Nc1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1)Nc1ccc(-c2nc(N3C4COCC3C(F)(F)C4)nc(N3C4COCC3C(F)(F)C4)n2)cc1.

What is the InChIKey of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea?

The InChIKey is RXACQYBBLNRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N9O4/c38-36(39)15-27-18-53-20-29(36)49(27)33-44-31(45-34(46-33)50-28-16-37(40,41)30(50)21-54-19-28)23-3-7-25(8-4-23)42-35(52)43-26-9-5-24(6-10-26)32(51)48-13-11-47(12-14-48)17-22-1-2-22/h3-10,22,27-30H,1-2,11-21H2,(H2,42,43,52).

What are the key properties of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea?

1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea has a molecular weight of 751.79 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 69051469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).