1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C25H30ClF6N3O3 — CID 155440976

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155440976) has the molecular formula C25H30ClF6N3O3 and a molecular weight of 569.97 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155440976
• Molecular Formula: C25H30ClF6N3O3
• Molecular Weight: 569.97 g/mol
• Exact Mass: 569.19
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2cccc(N3C4CC[C@H]3COC4)c2Cl)CC1
• InChI: InChI=1S/C25H30ClF6N3O3/c26-20-16(3-1-4-19(20)35-17-5-6-18(35)15-37-14-17)13-34-10-2-7-23(34)8-11-33(12-9-23)22(36)38-21(24(27,28)29)25(30,31)32/h1,3-4,17-18,21H,2,5-15H2/t17-,18?/m0/s1
• InChIKey: BLCOJQQWSPPTIE-ZENAZSQFSA-N
• XLogP: 5.77
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155440976) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2cccc(N3C4CC[C@H]3COC4)c2Cl)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is BLCOJQQWSPPTIE-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H30ClF6N3O3/c26-20-16(3-1-4-19(20)35-17-5-6-18(35)15-37-14-17)13-34-10-2-7-23(34)8-11-33(12-9-23)22(36)38-21(24(27,28)29)25(30,31)32/h1,3-4,17-18,21H,2,5-15H2/t17-,18?/m0/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 569.97 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).