9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one

C20H18ClF4N3O2 — CID 134805037

IUPAC9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESO=C1COCC2(CN1Cc1ccc(F)cc1Cl)CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H18ClF4N3O2/c21-16-5-15(22)3-1-13(16)7-27-9-19(12-30-8-18(27)29)10-28(11-19)17-4-2-14(6-26-17)20(23,24)25/h1-6H,7-12H2
InChIKeyQNOIRQPXDXJTQR-UHFFFAOYSA-N
MW443.83 g/mol
LogP3.76
Rot. Bonds3

About 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one

9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one (PubChem CID 134805037) has the molecular formula C20H18ClF4N3O2 and a molecular weight of 443.83 g/mol. Its IUPAC name is 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one.

Molecular Properties

Compound Name9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
PubChem CID134805037
Molecular FormulaC20H18ClF4N3O2
Molecular Weight443.83 g/mol
Exact Mass443.10
IUPAC Name9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
SMILESO=C1COCC2(CN1Cc1ccc(F)cc1Cl)CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H18ClF4N3O2/c21-16-5-15(22)3-1-13(16)7-27-9-19(12-30-8-18(27)29)10-28(11-19)17-4-2-14(6-26-17)20(23,24)25/h1-6H,7-12H2
InChIKeyQNOIRQPXDXJTQR-UHFFFAOYSA-N
XLogP3.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(2-Methylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134806381
9-[(2,6-Dimethylphenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134807046
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
9-[(2-Chloro-6-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134809101
8-(5-Chloro-3-fluoro-2-pyridinyl)-5-[(4-fluorophenyl)methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-6-one
CID 167201694
(E)-N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-[(5-fluoro-2-pyridinyl)-formylamino]-2-methoxy-N-methylprop-2-enamide
CID 178659934
3-[[3-Chloro-4-(trifluoromethyl)phenyl]methyl]-1-(5-fluoro-2-pyridinyl)-5-methoxypyrimidine-2,4-dione
CID 178659967
(E)-3-(2-chloro-6-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613273
4-[(2-Chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
CID 24733270
(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 46628405
1-[(2-Chloro-6-fluorophenyl)methyl]-1-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 52221475

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one (CID 134805037) is 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one.
What is the SMILES notation for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The canonical SMILES for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one is O=C1COCC2(CN1Cc1ccc(F)cc1Cl)CN(c1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
The InChIKey is QNOIRQPXDXJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O2/c21-16-5-15(22)3-1-13(16)7-27-9-19(12-30-8-18(27)29)10-28(11-19)17-4-2-14(6-26-17)20(23,24)25/h1-6H,7-12H2.
What are the key properties of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one?
9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one has a molecular weight of 443.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one is sourced from PubChem (CID 134805037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).