(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

C22H26F3N5O — CID 29102806

IUPAC(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCC1CCC2(CC1)N=C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)NC(=O)[C@H]2C#N
InChIInChI=1S/C22H26F3N5O/c1-15-5-7-21(8-6-15)18(14-26)19(31)27-20(28-21)30-11-9-29(10-12-30)17-4-2-3-16(13-17)22(23,24)25/h2-4,13,15,18H,5-12H2,1H3,(H,27,28,31)/t15?,18-,21?/m1/s1
InChIKeyZVWOLOQFVLGBTL-BPVAQJAMSA-N
MW433.48 g/mol
LogP3.40
Rot. Bonds1

About (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (PubChem CID 29102806) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
PubChem CID29102806
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCC1CCC2(CC1)N=C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)NC(=O)[C@H]2C#N
InChIInChI=1S/C22H26F3N5O/c1-15-5-7-21(8-6-15)18(14-26)19(31)27-20(28-21)30-11-9-29(10-12-30)17-4-2-3-16(13-17)22(23,24)25/h2-4,13,15,18H,5-12H2,1H3,(H,27,28,31)/t15?,18-,21?/m1/s1
InChIKeyZVWOLOQFVLGBTL-BPVAQJAMSA-N
XLogP3.40
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457165
(5R)-9-methyl-4-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 42571209
(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457162
ethyl 6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 16653616
ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 98281103
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane
CID 146522074
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
ethyl (4R,5S)-4-(4-chlorophenyl)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103143
(1R)-1,8,8-trimethyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octan-2-one
CID 139624824
(10S)-7-[4-(furan-2-carbonyl)piperazin-1-yl]-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41473868
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
CID 73330086

Frequently Asked Questions

What is the IUPAC name of (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The IUPAC name of (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (CID 29102806) is (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.
What is the SMILES notation for (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The canonical SMILES for (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is CC1CCC2(CC1)N=C(N1CCN(c3cccc(C(F)(F)F)c3)CC1)NC(=O)[C@H]2C#N.
What is the InChIKey of (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The InChIKey is ZVWOLOQFVLGBTL-BPVAQJAMSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-15-5-7-21(8-6-15)18(14-26)19(31)27-20(28-21)30-11-9-29(10-12-30)17-4-2-3-16(13-17)22(23,24)25/h2-4,13,15,18H,5-12H2,1H3,(H,27,28,31)/t15?,18-,21?/m1/s1.
What are the key properties of (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is sourced from PubChem (CID 29102806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).