2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

C23H23ClF2N2O3 — CID 126462919

IUPAC2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClF2N2O3/c24-20-13-17(26)5-6-19(20)21(29)27-14-18-7-8-23(31-18)9-11-28(12-10-23)22(30)15-1-3-16(25)4-2-15/h1-6,13,18H,7-12,14H2,(H,27,29)
InChIKeyORIRPYVMLVYCKS-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.20
Rot. Bonds4

About 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 126462919) has the molecular formula C23H23ClF2N2O3 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID126462919
Molecular FormulaC23H23ClF2N2O3
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClF2N2O3/c24-20-13-17(26)5-6-19(20)21(29)27-14-18-7-8-23(31-18)9-11-28(12-10-23)22(30)15-1-3-16(25)4-2-15/h1-6,13,18H,7-12,14H2,(H,27,29)
InChIKeyORIRPYVMLVYCKS-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 799090
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 118652045
1-(4-chlorobenzoyl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide
CID 2921033
2-chloro-N-{3-oxo-3-[(tetrahydrofuran-2-ylmethyl)amino]propyl}benzamide
CID 3411281
2-chloro-4,5-difluoro-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 9441508
2-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzamide
CID 18135466
N-[[(2R,5R)-5-(benzamidomethyl)-1,4-dioxan-2-yl]methyl]-2-chlorobenzamide
CID 134416891
N-[[(2R,3S,4R,5S)-5-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 134417182
4-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-1-(tetrahydro-2-furanylmethyl)-2-piperazinone
CID 25270801
2-chloro-3-fluoro-N-(2-(4-chlorophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethyl)benzamide
CID 86716329
[4-(2-Chlorobenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 4800484
2-chloro-N-[3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 18136223

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (CID 126462919) is 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is O=C(NCC1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)O1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is ORIRPYVMLVYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2O3/c24-20-13-17(26)5-6-19(20)21(29)27-14-18-7-8-23(31-18)9-11-28(12-10-23)22(30)15-1-3-16(25)4-2-15/h1-6,13,18H,7-12,14H2,(H,27,29).
What are the key properties of 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 448.90 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 126462919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).