2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate

C32H42F3NO4 — CID 140509631

IUPAC2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC(C#CC2CCC(C#CC3CCC(CCOC(=O)C=C)NC3)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C32H42F3NO4/c1-3-30(37)39-19-17-24-7-5-23(6-8-24)9-10-25-11-14-27(29(21-25)32(33,34)35)15-12-26-13-16-28(36-22-26)18-20-40-31(38)4-2/h3-4,23-29,36H,1-2,5-8,11,13-14,16-22H2
InChIKeyDDIRPJWIXCBYJS-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.00
Rot. Bonds8

About 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate

2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate (PubChem CID 140509631) has the molecular formula C32H42F3NO4 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate
PubChem CID140509631
Molecular FormulaC32H42F3NO4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Name2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCC(C#CC2CCC(C#CC3CCC(CCOC(=O)C=C)NC3)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C32H42F3NO4/c1-3-30(37)39-19-17-24-7-5-23(6-8-24)9-10-25-11-14-27(29(21-25)32(33,34)35)15-12-26-13-16-28(36-22-26)18-20-40-31(38)4-2/h3-4,23-29,36H,1-2,5-8,11,13-14,16-22H2
InChIKeyDDIRPJWIXCBYJS-UHFFFAOYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
CID 140509635
2-[3-(trifluoromethyl)oxetan-2-yl]ethyl prop-2-enoate
CID 141089810
4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
CID 140509816
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
2-(3-hydroxycyclohexyl)ethyl prop-2-enoate
CID 171776027
2-[4-[[4-ethoxy-2,3-bis(trifluoromethyl)phenoxy]methyl]cyclohexyl]ethyl prop-2-enoate
CID 58776419
2-[4-(1,1,2,2,2-pentafluoroethyl)oxetan-2-yl]ethyl prop-2-enoate
CID 141157526
2-[tetrafluoro(trifluoromethyl)-λ6-sulfanyl]ethyl prop-2-enoate
CID 169488853
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate (CID 140509631) is 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate is C=CC(=O)OCCC1CCC(C#CC2CCC(C#CC3CCC(CCOC(=O)C=C)NC3)C(C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate?
The InChIKey is DDIRPJWIXCBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3NO4/c1-3-30(37)39-19-17-24-7-5-23(6-8-24)9-10-25-11-14-27(29(21-25)32(33,34)35)15-12-26-13-16-28(36-22-26)18-20-40-31(38)4-2/h3-4,23-29,36H,1-2,5-8,11,13-14,16-22H2.
What are the key properties of 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate?
2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate has a molecular weight of 561.69 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate is sourced from PubChem (CID 140509631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).