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

C25H35F3N4O — CID 46235162

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H35F3N4O/c1-18-4-2-3-13-31(18)20-7-14-30(17-20)19-5-6-22(21(16-19)25(26,27)28)32-15-10-24(23(32)33)8-11-29-12-9-24/h5-6,16,18,20,29H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyRRLWOPKXNIWSER-ICSRJNTNSA-N
MW464.58 g/mol
LogP4.26
Rot. Bonds3

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

2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235162) has the molecular formula C25H35F3N4O and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235162
Molecular FormulaC25H35F3N4O
Molecular Weight464.58 g/mol
Exact Mass464.28
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H35F3N4O/c1-18-4-2-3-13-31(18)20-7-14-30(17-20)19-5-6-22(21(16-19)25(26,27)28)32-15-10-24(23(32)33)8-11-29-12-9-24/h5-6,16,18,20,29H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyRRLWOPKXNIWSER-ICSRJNTNSA-N
XLogP4.26
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235162) is 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is RRLWOPKXNIWSER-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H35F3N4O/c1-18-4-2-3-13-31(18)20-7-14-30(17-20)19-5-6-22(21(16-19)25(26,27)28)32-15-10-24(23(32)33)8-11-29-12-9-24/h5-6,16,18,20,29H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 464.58 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).