N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide

C35H51F3N4O4 — CID 58248158

About N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide

N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide (PubChem CID 58248158) has the molecular formula C35H51F3N4O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide
• PubChem CID: 58248158
• Molecular Formula: C35H51F3N4O4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.39
• IUPAC Name: N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(OC(F)(F)F)CC1)c1ccccc1
• InChI: InChI=1S/C35H51F3N4O4/c1-24(2)42-33(44)40(22-25-15-18-45-19-16-25)23-34(42)20-28-10-11-29(21-34)41(28)17-14-31(26-6-4-3-5-7-26)39-32(43)27-8-12-30(13-9-27)46-35(36,37)38/h3-7,24-25,27-31H,8-23H2,1-2H3,(H,39,43)/t27?,28?,29?,30?,31-,34?/m0/s1
• InChIKey: OLDGLYJCSQAYGE-YEYHRJFISA-N
• XLogP: 6.27
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide (CID 58248158) is N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide is CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(OC(F)(F)F)CC1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide?

The InChIKey is OLDGLYJCSQAYGE-YEYHRJFISA-N. The full InChI is InChI=1S/C35H51F3N4O4/c1-24(2)42-33(44)40(22-25-15-18-45-19-16-25)23-34(42)20-28-10-11-29(21-34)41(28)17-14-31(26-6-4-3-5-7-26)39-32(43)27-8-12-30(13-9-27)46-35(36,37)38/h3-7,24-25,27-31H,8-23H2,1-2H3,(H,39,43)/t27?,28?,29?,30?,31-,34?/m0/s1.

What are the key properties of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide?

N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4-(trifluoromethoxy)cyclohexane-1-carboxamide is sourced from PubChem (CID 58248158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).