acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine

C26H28F6N2 — CID 143249891

IUPACacetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine
SMILESC#C.C=C(NC(c1ccccc1)C(C)N1CCCC1)c1c(C)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H26F6N2.C2H2/c1-15-13-19(23(25,26)27)14-20(24(28,29)30)21(15)16(2)31-22(18-9-5-4-6-10-18)17(3)32-11-7-8-12-32;1-2/h4-6,9-10,13-14,17,22,31H,2,7-8,11-12H2,1,3H3;1-2H
InChIKeyUETMBAVICNUSPA-UHFFFAOYSA-N
MW482.51 g/mol
LogP7.07
Rot. Bonds6

About acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine

acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine (PubChem CID 143249891) has the molecular formula C26H28F6N2 and a molecular weight of 482.51 g/mol. Its IUPAC name is acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound Nameacetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine
PubChem CID143249891
Molecular FormulaC26H28F6N2
Molecular Weight482.51 g/mol
Exact Mass482.22
IUPAC Nameacetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine
SMILESC#C.C=C(NC(c1ccccc1)C(C)N1CCCC1)c1c(C)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H26F6N2.C2H2/c1-15-13-19(23(25,26)27)14-20(24(28,29)30)21(15)16(2)31-22(18-9-5-4-6-10-18)17(3)32-11-7-8-12-32;1-2/h4-6,9-10,13-14,17,22,31H,2,7-8,11-12H2,1,3H3;1-2H
InChIKeyUETMBAVICNUSPA-UHFFFAOYSA-N
XLogP7.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-butyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592195
N,N-Diethyl-N'-(4'-trifluoromethylbiphenyl-4-ylmethyl)-ethane-1,2-diamine
CID 11233414
(1S,2S)-(-)-N,N'-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
CID 7018190
(R)-N-methyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592156
(R)-N-isobutyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592157
(S)-N-methyl-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
CID 44592158
1-benzyl-N-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine
CID 162659207
N-[(3,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 56824367
(1R,2R)-(+)-N,N'-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
CID 2724996
1-N,2-N-bis[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride
CID 53317536
1-N,2-N-bis[[2,5-bis(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;hydrochloride
CID 53322345
(1R,2R)-N1,N2-Dimethyl-1,2-bis(4-(trifluoromethyl)phenyl)ethane-1,2-diamine
CID 10809510

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine (CID 143249891) is acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine is C#C.C=C(NC(c1ccccc1)C(C)N1CCCC1)c1c(C)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is UETMBAVICNUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2.C2H2/c1-15-13-19(23(25,26)27)14-20(24(28,29)30)21(15)16(2)31-22(18-9-5-4-6-10-18)17(3)32-11-7-8-12-32;1-2/h4-6,9-10,13-14,17,22,31H,2,7-8,11-12H2,1,3H3;1-2H.
What are the key properties of acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine?
acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 482.51 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]ethenyl]-1-phenyl-2-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 143249891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).