3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide

C26H36ClF2N5O3 — CID 176558446

IUPAC3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1cc(C(=O)N2CCC3(CC2)CCN(C2CCNCC2(F)F)CC3)ccc1Cl
InChIInChI=1S/C26H36ClF2N5O3/c1-32(11-5-23(36)31-18-35)21-16-19(2-3-20(21)27)24(37)34-14-8-25(9-15-34)6-12-33(13-7-25)22-4-10-30-17-26(22,28)29/h2-3,16,18,22,30H,4-15,17H2,1H3,(H,31,35,36)
InChIKeyUDQBMVWSHOOJMP-UHFFFAOYSA-N
MW540.06 g/mol
LogP2.75
Rot. Bonds7

About 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide

3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide (PubChem CID 176558446) has the molecular formula C26H36ClF2N5O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide.

Molecular Properties

Compound Name3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide
PubChem CID176558446
Molecular FormulaC26H36ClF2N5O3
Molecular Weight540.06 g/mol
Exact Mass539.25
IUPAC Name3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1cc(C(=O)N2CCC3(CC2)CCN(C2CCNCC2(F)F)CC3)ccc1Cl
InChIInChI=1S/C26H36ClF2N5O3/c1-32(11-5-23(36)31-18-35)21-16-19(2-3-20(21)27)24(37)34-14-8-25(9-15-34)6-12-33(13-7-25)22-4-10-30-17-26(22,28)29/h2-3,16,18,22,30H,4-15,17H2,1H3,(H,31,35,36)
InChIKeyUDQBMVWSHOOJMP-UHFFFAOYSA-N
XLogP2.75
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide with MolForge

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Related Compounds

1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 176559378
1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
CID 174206811
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
CID 174193797
[1-(3,4-dichlorobenzoyl)-4-fluoropiperidin-4-yl]methyl 4-fluorobenzenesulfonate
CID 2767869
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide?
The IUPAC name of 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide (CID 176558446) is 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide.
What is the SMILES notation for 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide?
The canonical SMILES for 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide is CN(CCC(=O)NC=O)c1cc(C(=O)N2CCC3(CC2)CCN(C2CCNCC2(F)F)CC3)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide?
The InChIKey is UDQBMVWSHOOJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClF2N5O3/c1-32(11-5-23(36)31-18-35)21-16-19(2-3-20(21)27)24(37)34-14-8-25(9-15-34)6-12-33(13-7-25)22-4-10-30-17-26(22,28)29/h2-3,16,18,22,30H,4-15,17H2,1H3,(H,31,35,36).
What are the key properties of 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide?
3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide has a molecular weight of 540.06 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylanilino]-N-formylpropanamide is sourced from PubChem (CID 176558446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).