9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O4 — CID 155833804

IUPAC9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CCN(CC2CC2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-12-8-21(9-13-22)10-14-23(15-11-21)17-20-6-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyFITQUGQRBNGNGY-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.35
Rot. Bonds4

About 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833804) has the molecular formula C25H34F6N2O4 and a molecular weight of 540.55 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833804
Molecular FormulaC25H34F6N2O4
Molecular Weight540.55 g/mol
Exact Mass540.24
IUPAC Name9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CCN(CC2CC2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-12-8-21(9-13-22)10-14-23(15-11-21)17-20-6-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyFITQUGQRBNGNGY-UHFFFAOYSA-N
XLogP5.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
3-[(4-fluorophenyl)methyl]-9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane
CID 97370656
1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830825
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829320
1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155841213
N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155833804) is 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CCN(CC2CC2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FITQUGQRBNGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2.2C2HF3O2/c1-18-2-4-19(5-3-18)16-22-12-8-21(9-13-22)10-14-23(15-11-21)17-20-6-7-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).