4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C21H21F4N3O5 — CID 118744808

IUPAC4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(COCCN(c3ccccn3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C19H20FN3O3.C2HF3O2/c20-15-4-3-5-16(10-15)23-13-19(26-11-18(23)24)12-22(8-9-25-14-19)17-6-1-2-7-21-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7)
InChIKeyNIURATDKZMQXNW-UHFFFAOYSA-N
MW471.41 g/mol
LogP2.49
Rot. Bonds2

About 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744808) has the molecular formula C21H21F4N3O5 and a molecular weight of 471.41 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744808
Molecular FormulaC21H21F4N3O5
Molecular Weight471.41 g/mol
Exact Mass471.14
IUPAC Name4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(COCCN(c3ccccn3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C19H20FN3O3.C2HF3O2/c20-15-4-3-5-16(10-15)23-13-19(26-11-18(23)24)12-22(8-9-25-14-19)17-6-1-2-7-21-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7)
InChIKeyNIURATDKZMQXNW-UHFFFAOYSA-N
XLogP2.49
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethoxy]acetic acid
CID 2815617
[1-(N-methylanilino)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283721
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16288327
8-(6-Methyl-2-pyridinyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740699
4-(3-Fluorophenyl)-8-pyrazin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740877
8-(6-Methyl-2-pyridinyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118744339
4-(3-Fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118744809
9-(4-Fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805757
9-(2-Fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134806062
4-(Pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742930
9-Pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743066
4-(1-Methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744334

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 118744808) is 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(COCCN(c3ccccn3)C2)CN1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NIURATDKZMQXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3.C2HF3O2/c20-15-4-3-5-16(10-15)23-13-19(26-11-18(23)24)12-22(8-9-25-14-19)17-6-1-2-7-21-17;3-2(4,5)1(6)7/h1-7,10H,8-9,11-14H2;(H,6,7).
What are the key properties of 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-8-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).