2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one

C32H39F3N4O2 — CID 58478448

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)Cc5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C32H39F3N4O2/c1-23-6-5-15-38(23)26-11-16-37(22-26)25-9-10-28(27(21-25)32(33,34)35)39-19-14-31(30(39)41)12-17-36(18-13-31)29(40)20-24-7-3-2-4-8-24/h2-4,7-10,21,23,26H,5-6,11-20,22H2,1H3/t23-,26-/m0/s1
InChIKeyJJNYCNLVKLXLOS-OZXSUGGESA-N
MW568.68 g/mol
LogP5.36
Rot. Bonds5

About 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 58478448) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID58478448
Molecular FormulaC32H39F3N4O2
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)Cc5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C32H39F3N4O2/c1-23-6-5-15-38(23)26-11-16-37(22-26)25-9-10-28(27(21-25)32(33,34)35)39-19-14-31(30(39)41)12-17-36(18-13-31)29(40)20-24-7-3-2-4-8-24/h2-4,7-10,21,23,26H,5-6,11-20,22H2,1H3/t23-,26-/m0/s1
InChIKeyJJNYCNLVKLXLOS-OZXSUGGESA-N
XLogP5.36
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one (CID 58478448) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)Cc5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is JJNYCNLVKLXLOS-OZXSUGGESA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-23-6-5-15-38(23)26-11-16-37(22-26)25-9-10-28(27(21-25)32(33,34)35)39-19-14-31(30(39)41)12-17-36(18-13-31)29(40)20-24-7-3-2-4-8-24/h2-4,7-10,21,23,26H,5-6,11-20,22H2,1H3/t23-,26-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 568.68 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58478448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).