2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H29F3N4O — CID 97201428

IUPAC2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H](CN1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)C(F)(F)F
InChIInChI=1S/C19H29F3N4O/c1-16(19(20,21)22)13-24-10-5-18(6-11-24)4-3-17(27)26(14-18)9-2-8-25-12-7-23-15-25/h7,12,15-16H,2-6,8-11,13-14H2,1H3/t16-/m0/s1
InChIKeyBYAPQSMVHMCSHU-INIZCTEOSA-N
MW386.46 g/mol
LogP3.18
Rot. Bonds6

About 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97201428) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97201428
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC Name2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H](CN1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)C(F)(F)F
InChIInChI=1S/C19H29F3N4O/c1-16(19(20,21)22)13-24-10-5-18(6-11-24)4-3-17(27)26(14-18)9-2-8-25-12-7-23-15-25/h7,12,15-16H,2-6,8-11,13-14H2,1H3/t16-/m0/s1
InChIKeyBYAPQSMVHMCSHU-INIZCTEOSA-N
XLogP3.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97201428) is 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one is C[C@@H](CN1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)C(F)(F)F.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BYAPQSMVHMCSHU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-16(19(20,21)22)13-24-10-5-18(6-11-24)4-3-17(27)26(14-18)9-2-8-25-12-7-23-15-25/h7,12,15-16H,2-6,8-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97201428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).