1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine

C27H32F3N3 — CID 166107818

IUPAC1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine
SMILESC=C1CCCC2(N1)C(C)CN(C(=C)NCC)C2Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C27H32F3N3/c1-5-31-19(4)33-16-17(2)27(11-7-8-18(3)32-27)25(33)14-20-9-6-10-24(26(20)30)21-12-22(28)15-23(29)13-21/h6,9-10,12-13,15,17,25,31-32H,3-5,7-8,11,14,16H2,1-2H3
InChIKeyNPYKINIKDCTTAP-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.74
Rot. Bonds6

About 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine

1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine (PubChem CID 166107818) has the molecular formula C27H32F3N3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine.

Molecular Properties

Compound Name1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine
PubChem CID166107818
Molecular FormulaC27H32F3N3
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Name1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine
SMILESC=C1CCCC2(N1)C(C)CN(C(=C)NCC)C2Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C27H32F3N3/c1-5-31-19(4)33-16-17(2)27(11-7-8-18(3)32-27)25(33)14-20-9-6-10-24(26(20)30)21-12-22(28)15-23(29)13-21/h6,9-10,12-13,15,17,25,31-32H,3-5,7-8,11,14,16H2,1-2H3
InChIKeyNPYKINIKDCTTAP-UHFFFAOYSA-N
XLogP5.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107587
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
N-ethyl-1-[(6R)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-5-yl]ethenamine
CID 169173689
(6R)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169173555
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107488
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107696
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
CID 137471161
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179939
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethylsulfanyl-4-fluoro-1,4-dimethylpyrrolidin-3-amine
CID 154665351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine?
The IUPAC name of 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine (CID 166107818) is 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine.
What is the SMILES notation for 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine?
The canonical SMILES for 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine is C=C1CCCC2(N1)C(C)CN(C(=C)NCC)C2Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine?
The InChIKey is NPYKINIKDCTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3/c1-5-31-19(4)33-16-17(2)27(11-7-8-18(3)32-27)25(33)14-20-9-6-10-24(26(20)30)21-12-22(28)15-23(29)13-21/h6,9-10,12-13,15,17,25,31-32H,3-5,7-8,11,14,16H2,1-2H3.
What are the key properties of 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine?
1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine has a molecular weight of 455.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine is sourced from PubChem (CID 166107818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).