N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C26H33F3N6O3 — CID 135332189

IUPACN-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(N4CCOCC4)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H33F3N6O3/c1-19(36)30-23-5-10-35(31-23)24(37)33-11-7-25(8-12-33)6-2-9-34(25)18-20-3-4-22(21(17-20)26(27,28)29)32-13-15-38-16-14-32/h3-5,10,17H,2,6-9,11-16,18H2,1H3,(H,30,31,36)
InChIKeyXRSSTJKGINBJAY-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.80
Rot. Bonds4

About N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332189) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332189
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC NameN-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(N4CCOCC4)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H33F3N6O3/c1-19(36)30-23-5-10-35(31-23)24(37)33-11-7-25(8-12-33)6-2-9-34(25)18-20-3-4-22(21(17-20)26(27,28)29)32-13-15-38-16-14-32/h3-5,10,17H,2,6-9,11-16,18H2,1H3,(H,30,31,36)
InChIKeyXRSSTJKGINBJAY-UHFFFAOYSA-N
XLogP3.80
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
US9763922, Example 243
CID 121372620
US9763922, Example 305
CID 121372893
US9763922, Example 301
CID 121372896
US9763922, Example 295
CID 121372900
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(3-methyltetrahydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373106
US9763922, Example 306
CID 121373793
US9763922, Example 307
CID 121376897
US9763922, Example 56
CID 121383058
US11149037, Example 23
CID 135388433
US11149037, Example 175
CID 142483168
US9763922, Example 237
CID 121373357

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332189) is N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(N4CCOCC4)c(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is XRSSTJKGINBJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-19(36)30-23-5-10-35(31-23)24(37)33-11-7-25(8-12-33)6-2-9-34(25)18-20-3-4-22(21(17-20)26(27,28)29)32-13-15-38-16-14-32/h3-5,10,17H,2,6-9,11-16,18H2,1H3,(H,30,31,36).
What are the key properties of N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 534.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).