3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C35H45F4N5O2 — CID 144611157

IUPAC3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESC=C(C)C(C)(F)F.CCCC(C)/C=C(\CC)c1nnc(-c2c(C)nc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)o1
InChIInChI=1S/C30H37F2N5O2.C5H8F2/c1-6-9-18(3)16-21(7-2)29-35-36-30(39-29)27-19(4)33-20(5)34-28(27)22-12-14-37(15-13-22)26(38)17-23-24(31)10-8-11-25(23)32;1-4(2)5(3,6)7/h8,10-11,16,18,22H,6-7,9,12-15,17H2,1-5H3;1H2,2-3H3/b21-16+;
InChIKeyRXJYGUMCDHNWQH-JEBHESKQSA-N
MW643.77 g/mol
LogP8.82
Rot. Bonds10

About 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 144611157) has the molecular formula C35H45F4N5O2 and a molecular weight of 643.77 g/mol. Its IUPAC name is 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID144611157
Molecular FormulaC35H45F4N5O2
Molecular Weight643.77 g/mol
Exact Mass643.35
IUPAC Name3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESC=C(C)C(C)(F)F.CCCC(C)/C=C(\CC)c1nnc(-c2c(C)nc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)o1
InChIInChI=1S/C30H37F2N5O2.C5H8F2/c1-6-9-18(3)16-21(7-2)29-35-36-30(39-29)27-19(4)33-20(5)34-28(27)22-12-14-37(15-13-22)26(38)17-23-24(31)10-8-11-25(23)32;1-4(2)5(3,6)7/h8,10-11,16,18,22H,6-7,9,12-15,17H2,1-5H3;1H2,2-3H3/b21-16+;
InChIKeyRXJYGUMCDHNWQH-JEBHESKQSA-N
XLogP8.82
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-(2-propan-2-ylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378294
1-[4-[5-[5-(6-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 118378371
2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144611008
(2R)-2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 118378446
(2,6-difluorophenyl)-[4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 118377921
2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378089
N-(2,6-difluorophenyl)-4-[2,6-dimethyl-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 118378122
2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate
CID 144611090
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154344622
2-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
2-(2,6-difluorophenyl)-1-[4-[5-[1-[(2R)-2,3-dihydroxypropoxy]-2-[(3,5-dimethylphenyl)methoxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 140688831

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 144611157) is 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is C=C(C)C(C)(F)F.CCCC(C)/C=C(\CC)c1nnc(-c2c(C)nc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)o1.
What is the InChIKey of 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is RXJYGUMCDHNWQH-JEBHESKQSA-N. The full InChI is InChI=1S/C30H37F2N5O2.C5H8F2/c1-6-9-18(3)16-21(7-2)29-35-36-30(39-29)27-19(4)33-20(5)34-28(27)22-12-14-37(15-13-22)26(38)17-23-24(31)10-8-11-25(23)32;1-4(2)5(3,6)7/h8,10-11,16,18,22H,6-7,9,12-15,17H2,1-5H3;1H2,2-3H3/b21-16+;.
What are the key properties of 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 643.77 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methylbut-1-ene;2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(E)-5-methyloct-3-en-3-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 144611157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).