7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

C28H40F3N3O3 — CID 67479193

IUPAC7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCC(N3CCC[C@@H]3C)CC2)ccc1N1CCCC2(CCCC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O.C2HF3O2/c1-20-19-23(27-17-10-22(11-18-27)28-15-5-7-21(28)2)8-9-24(20)29-16-6-14-26(25(29)30)12-3-4-13-26;3-2(4,5)1(6)7/h8-9,19,21-22H,3-7,10-18H2,1-2H3;(H,6,7)/t21-;/m0./s1
InChIKeyULEIGNZITWDOQU-BOXHHOBZSA-N
MW523.64 g/mol
LogP5.77
Rot. Bonds3

About 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 67479193) has the molecular formula C28H40F3N3O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
PubChem CID67479193
Molecular FormulaC28H40F3N3O3
Molecular Weight523.64 g/mol
Exact Mass523.30
IUPAC Name7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CCC(N3CCC[C@@H]3C)CC2)ccc1N1CCCC2(CCCC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O.C2HF3O2/c1-20-19-23(27-17-10-22(11-18-27)28-15-5-7-21(28)2)8-9-24(20)29-16-6-14-26(25(29)30)12-3-4-13-26;3-2(4,5)1(6)7/h8-9,19,21-22H,3-7,10-18H2,1-2H3;(H,6,7)/t21-;/m0./s1
InChIKeyULEIGNZITWDOQU-BOXHHOBZSA-N
XLogP5.77
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (CID 67479193) is 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is Cc1cc(N2CCC(N3CCC[C@@H]3C)CC2)ccc1N1CCCC2(CCCC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ULEIGNZITWDOQU-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H39N3O.C2HF3O2/c1-20-19-23(27-17-10-22(11-18-27)28-15-5-7-21(28)2)8-9-24(20)29-16-6-14-26(25(29)30)12-3-4-13-26;3-2(4,5)1(6)7/h8-9,19,21-22H,3-7,10-18H2,1-2H3;(H,6,7)/t21-;/m0./s1.
What are the key properties of 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?
7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.64 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-7-azaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67479193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).