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

C30H43F3N4O2 — CID 46235761

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C30H43F3N4O2/c1-22-3-2-12-36(22)25-6-13-35(21-25)24-4-5-27(26(19-24)30(31,32)33)37-16-11-29(28(37)38)9-14-34(15-10-29)20-23-7-17-39-18-8-23/h4-5,19,22-23,25H,2-3,6-18,20-21H2,1H3/t22-,25-/m0/s1
InChIKeyCXKLHZUCDRRWFU-DHLKQENFSA-N
MW548.69 g/mol
LogP5.01
Rot. Bonds5

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

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235761) has the molecular formula C30H43F3N4O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235761
Molecular FormulaC30H43F3N4O2
Molecular Weight548.69 g/mol
Exact Mass548.33
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C30H43F3N4O2/c1-22-3-2-12-36(22)25-6-13-35(21-25)24-4-5-27(26(19-24)30(31,32)33)37-16-11-29(28(37)38)9-14-34(15-10-29)20-23-7-17-39-18-8-23/h4-5,19,22-23,25H,2-3,6-18,20-21H2,1H3/t22-,25-/m0/s1
InChIKeyCXKLHZUCDRRWFU-DHLKQENFSA-N
XLogP5.01
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one (CID 46235761) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)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-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is CXKLHZUCDRRWFU-DHLKQENFSA-N. The full InChI is InChI=1S/C30H43F3N4O2/c1-22-3-2-12-36(22)25-6-13-35(21-25)24-4-5-27(26(19-24)30(31,32)33)37-16-11-29(28(37)38)9-14-34(15-10-29)20-23-7-17-39-18-8-23/h4-5,19,22-23,25H,2-3,6-18,20-21H2,1H3/t22-,25-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 548.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).