(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid

C24H30F3N3O3 — CID 145142564

IUPAC(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
SMILESC=C(/C=C\C1=C(C)NCCC1)CCCCC(=O)CC(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C24H30F3N3O3/c1-16(9-10-18-7-5-11-28-17(18)2)6-3-4-8-21(31)12-19(13-22(32)33)20-14-29-23(30-15-20)24(25,26)27/h9-10,14-15,19,28H,1,3-8,11-13H2,2H3,(H,32,33)/b10-9-
InChIKeyVGQUPSIJLXUHMO-KTKRTIGZSA-N
MW465.52 g/mol
LogP5.34
Rot. Bonds12

About (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid

(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid (PubChem CID 145142564) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid.

Molecular Properties

Compound Name(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
PubChem CID145142564
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
SMILESC=C(/C=C\C1=C(C)NCCC1)CCCCC(=O)CC(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C24H30F3N3O3/c1-16(9-10-18-7-5-11-28-17(18)2)6-3-4-8-21(31)12-19(13-22(32)33)20-14-29-23(30-15-20)24(25,26)27/h9-10,14-15,19,28H,1,3-8,11-13H2,2H3,(H,32,33)/b10-9-
InChIKeyVGQUPSIJLXUHMO-KTKRTIGZSA-N
XLogP5.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
9-(2,4-Diaminopyrimidin-6-yl)-3-(2-methyl-pyrimidin-5-yl)-5-oxo-nonanoic acid
CID 18475442
(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
CID 58765560
9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 59886878
(3S)-9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 59886881
10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
CID 60068797

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid?
The IUPAC name of (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid (CID 145142564) is (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid.
What is the SMILES notation for (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid?
The canonical SMILES for (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid is C=C(/C=C\C1=C(C)NCCC1)CCCCC(=O)CC(CC(=O)O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid?
The InChIKey is VGQUPSIJLXUHMO-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-16(9-10-18-7-5-11-28-17(18)2)6-3-4-8-21(31)12-19(13-22(32)33)20-14-29-23(30-15-20)24(25,26)27/h9-10,14-15,19,28H,1,3-8,11-13H2,2H3,(H,32,33)/b10-9-.
What are the key properties of (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid?
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid has a molecular weight of 465.52 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid is sourced from PubChem (CID 145142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).