(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one

C24H27F5N2O — CID 143151105

IUPAC(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C(\C(=C)C)C(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)C(F)(F)F
InChIInChI=1S/C24H27F5N2O/c1-4-5-18(24(27,28)29)14-20(15(2)3)23(32)31-10-8-16(9-11-31)22(30)13-17-12-19(25)6-7-21(17)26/h4-7,12,14,16,22H,1-2,8-11,13,30H2,3H3/b18-5-,20-14+/t22-/m1/s1
InChIKeyCVSGXZGLEGQLAG-VOJVKAEXSA-N
MW454.48 g/mol
LogP5.25
Rot. Bonds7

About (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one

(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one (PubChem CID 143151105) has the molecular formula C24H27F5N2O and a molecular weight of 454.48 g/mol. Its IUPAC name is (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one
PubChem CID143151105
Molecular FormulaC24H27F5N2O
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Name(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C(\C(=C)C)C(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)C(F)(F)F
InChIInChI=1S/C24H27F5N2O/c1-4-5-18(24(27,28)29)14-20(15(2)3)23(32)31-10-8-16(9-11-31)22(30)13-17-12-19(25)6-7-21(17)26/h4-7,12,14,16,22H,1-2,8-11,13,30H2,3H3/b18-5-,20-14+/t22-/m1/s1
InChIKeyCVSGXZGLEGQLAG-VOJVKAEXSA-N
XLogP5.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one with MolForge

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Related Compounds

[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 59009327
1-cyclobutyl-2-(2,5-difluorophenyl)ethanamine
CID 64986442
(1R)-1-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(2,5-difluorophenyl)ethanamine
CID 59009391
(1R)-2-(2,5-difluorophenyl)-1-[1-(2,6-dimethyl-3-pyridinyl)piperidin-4-yl]ethanamine
CID 53321499
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
amino 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate
CID 53317583
1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
CID 122152363
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 53326691
2-(2,5-difluorophenyl)-1-pyrrolidin-2-ylethanamine
CID 173158939
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one (CID 143151105) is (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one is C=C/C=C(/C=C(\C(=C)C)C(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)C(F)(F)F.
What is the InChIKey of (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one?
The InChIKey is CVSGXZGLEGQLAG-VOJVKAEXSA-N. The full InChI is InChI=1S/C24H27F5N2O/c1-4-5-18(24(27,28)29)14-20(15(2)3)23(32)31-10-8-16(9-11-31)22(30)13-17-12-19(25)6-7-21(17)26/h4-7,12,14,16,22H,1-2,8-11,13,30H2,3H3/b18-5-,20-14+/t22-/m1/s1.
What are the key properties of (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one?
(2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one has a molecular weight of 454.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 143151105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).