2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide

C30H36F3N3O3 — CID 59998714

IUPAC2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide
SMILESO=C(CC1CC1)N[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1
InChIInChI=1S/C30H36F3N3O3/c31-30(32,33)39-25-10-8-23(9-11-25)20-36-21-29(19-28(36)38)13-16-35(17-14-29)15-12-26(24-4-2-1-3-5-24)34-27(37)18-22-6-7-22/h1-5,8-11,22,26H,6-7,12-21H2,(H,34,37)/t26-/m0/s1
InChIKeyNKLQIRWMROGHGZ-SANMLTNESA-N
MW543.63 g/mol
LogP5.45
Rot. Bonds10

About 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide

2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 59998714) has the molecular formula C30H36F3N3O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide
PubChem CID59998714
Molecular FormulaC30H36F3N3O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide
SMILESO=C(CC1CC1)N[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1
InChIInChI=1S/C30H36F3N3O3/c31-30(32,33)39-25-10-8-23(9-11-25)20-36-21-29(19-28(36)38)13-16-35(17-14-29)15-12-26(24-4-2-1-3-5-24)34-27(37)18-22-6-7-22/h1-5,8-11,22,26H,6-7,12-21H2,(H,34,37)/t26-/m0/s1
InChIKeyNKLQIRWMROGHGZ-SANMLTNESA-N
XLogP5.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide (CID 59998714) is 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide is O=C(CC1CC1)N[C@@H](CCN1CCC2(CC1)CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2)c1ccccc1.
What is the InChIKey of 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide?
The InChIKey is NKLQIRWMROGHGZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H36F3N3O3/c31-30(32,33)39-25-10-8-23(9-11-25)20-36-21-29(19-28(36)38)13-16-35(17-14-29)15-12-26(24-4-2-1-3-5-24)34-27(37)18-22-6-7-22/h1-5,8-11,22,26H,6-7,12-21H2,(H,34,37)/t26-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide?
2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 543.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1S)-3-[3-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 59998714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).