1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

C26H35F6N3O5 — CID 155827126

IUPAC1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1cccnc1)N1CCC2(CCN(CC3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.2C2HF3O2/c26-21(15-20-7-4-11-23-16-20)25-14-10-22(18-25)8-12-24(13-9-22)17-19-5-2-1-3-6-19;2*3-2(4,5)1(6)7/h4,7,11,16,19H,1-3,5-6,8-10,12-15,17-18H2;2*(H,6,7)
InChIKeyAWHWJCVBPKPZKL-UHFFFAOYSA-N
MW583.57 g/mol
LogP4.79
Rot. Bonds4

About 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827126) has the molecular formula C26H35F6N3O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827126
Molecular FormulaC26H35F6N3O5
Molecular Weight583.57 g/mol
Exact Mass583.25
IUPAC Name1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1cccnc1)N1CCC2(CCN(CC3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.2C2HF3O2/c26-21(15-20-7-4-11-23-16-20)25-14-10-22(18-25)8-12-24(13-9-22)17-19-5-2-1-3-6-19;2*3-2(4,5)1(6)7/h4,7,11,16,19H,1-3,5-6,8-10,12-15,17-18H2;2*(H,6,7)
InChIKeyAWHWJCVBPKPZKL-UHFFFAOYSA-N
XLogP4.79
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746887
1-[(5R)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
CID 97370532
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834627
2-pyridin-3-yl-1-(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 98776766
1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 45215852
(5R)-N,N-dimethyl-9-(2-pyridin-3-ylacetyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 97370537
2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833316
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188

Frequently Asked Questions

What is the IUPAC name of 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 155827126) is 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1cccnc1)N1CCC2(CCN(CC3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AWHWJCVBPKPZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O.2C2HF3O2/c26-21(15-20-7-4-11-23-16-20)25-14-10-22(18-25)8-12-24(13-9-22)17-19-5-2-1-3-6-19;2*3-2(4,5)1(6)7/h4,7,11,16,19H,1-3,5-6,8-10,12-15,17-18H2;2*(H,6,7).
What are the key properties of 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).