(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne

C27H34Cl2F6N2 — CID 143382853

IUPAC(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne
SMILESC#CC.C/C=C\C.FC(F)(F)CCN1CCC2(CC1)CN(CC/C(Cl)=C/Cl)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H22Cl2F6N2.C4H8.C3H4/c21-12-15(22)3-7-30-13-18(4-8-29(9-5-18)10-6-19(23,24)25)16-11-14(20(26,27)28)1-2-17(16)30;1-3-4-2;1-3-2/h1-2,11-12H,3-10,13H2;3-4H,1-2H3;1H,2H3/b15-12-;4-3-;
InChIKeyUDHKXEIKNJWJGG-DKHDMZFESA-N
MW571.48 g/mol
LogP8.74
Rot. Bonds5

About (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne

(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne (PubChem CID 143382853) has the molecular formula C27H34Cl2F6N2 and a molecular weight of 571.48 g/mol. Its IUPAC name is (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne.

Molecular Properties

Compound Name(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne
PubChem CID143382853
Molecular FormulaC27H34Cl2F6N2
Molecular Weight571.48 g/mol
Exact Mass570.20
IUPAC Name(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne
SMILESC#CC.C/C=C\C.FC(F)(F)CCN1CCC2(CC1)CN(CC/C(Cl)=C/Cl)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H22Cl2F6N2.C4H8.C3H4/c21-12-15(22)3-7-30-13-18(4-8-29(9-5-18)10-6-19(23,24)25)16-11-14(20(26,27)28)1-2-17(16)30;1-3-4-2;1-3-2/h1-2,11-12H,3-10,13H2;3-4H,1-2H3;1H,2H3/b15-12-;4-3-;
InChIKeyUDHKXEIKNJWJGG-DKHDMZFESA-N
XLogP8.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne?
The IUPAC name of (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne (CID 143382853) is (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne.
What is the SMILES notation for (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne?
The canonical SMILES for (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne is C#CC.C/C=C\C.FC(F)(F)CCN1CCC2(CC1)CN(CC/C(Cl)=C/Cl)c1ccc(C(F)(F)F)cc12.
What is the InChIKey of (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne?
The InChIKey is UDHKXEIKNJWJGG-DKHDMZFESA-N. The full InChI is InChI=1S/C20H22Cl2F6N2.C4H8.C3H4/c21-12-15(22)3-7-30-13-18(4-8-29(9-5-18)10-6-19(23,24)25)16-11-14(20(26,27)28)1-2-17(16)30;1-3-4-2;1-3-2/h1-2,11-12H,3-10,13H2;3-4H,1-2H3;1H,2H3/b15-12-;4-3-;.
What are the key properties of (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne?
(Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne has a molecular weight of 571.48 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;1-[(Z)-3,4-dichlorobut-3-enyl]-5-(trifluoromethyl)-1'-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine];prop-1-yne is sourced from PubChem (CID 143382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).