(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine

C42H38F2N6O5 — CID 158262697

IUPAC(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine
SMILESC[C@H](N)c1cccc(Oc2ncccn2)c1.C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2ncccn2)c1.O=C(O)/C=C/c1ccccc1F
InChIInChI=1S/C21H18FN3O2.C12H13N3O.C9H7FO2/c1-15(25-20(26)11-10-16-6-2-3-9-19(16)22)17-7-4-8-18(14-17)27-21-23-12-5-13-24-21;1-9(13)10-4-2-5-11(8-10)16-12-14-6-3-7-15-12;10-8-4-2-1-3-7(8)5-6-9(11)12/h2-15H,1H3,(H,25,26);2-9H,13H2,1H3;1-6H,(H,11,12)/b11-10+;;6-5+/t15-;9-;/m00./s1
InChIKeyGIBHXVRZCNZQKR-OWXPDYLWSA-N
MW744.80 g/mol
LogP8.51
Rot. Bonds11

About (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine

(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine (PubChem CID 158262697) has the molecular formula C42H38F2N6O5 and a molecular weight of 744.80 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine
PubChem CID158262697
Molecular FormulaC42H38F2N6O5
Molecular Weight744.80 g/mol
Exact Mass744.29
IUPAC Name(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine
SMILESC[C@H](N)c1cccc(Oc2ncccn2)c1.C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2ncccn2)c1.O=C(O)/C=C/c1ccccc1F
InChIInChI=1S/C21H18FN3O2.C12H13N3O.C9H7FO2/c1-15(25-20(26)11-10-16-6-2-3-9-19(16)22)17-7-4-8-18(14-17)27-21-23-12-5-13-24-21;1-9(13)10-4-2-5-11(8-10)16-12-14-6-3-7-15-12;10-8-4-2-1-3-7(8)5-6-9(11)12/h2-15H,1H3,(H,25,26);2-9H,13H2,1H3;1-6H,(H,11,12)/b11-10+;;6-5+/t15-;9-;/m00./s1
InChIKeyGIBHXVRZCNZQKR-OWXPDYLWSA-N
XLogP8.51
TPSA162.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine
CID 157074935
(E)-3-(2,4-difluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473269
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
(E)-3-(2-methylphenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473299
3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 91235343
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
N-(1-phenylethyl)-3-pyrimidin-2-yloxybenzamide
CID 70703950
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
CID 10023539

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine?
The IUPAC name of (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine (CID 158262697) is (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine.
What is the SMILES notation for (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine?
The canonical SMILES for (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine is C[C@H](N)c1cccc(Oc2ncccn2)c1.C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2ncccn2)c1.O=C(O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine?
The InChIKey is GIBHXVRZCNZQKR-OWXPDYLWSA-N. The full InChI is InChI=1S/C21H18FN3O2.C12H13N3O.C9H7FO2/c1-15(25-20(26)11-10-16-6-2-3-9-19(16)22)17-7-4-8-18(14-17)27-21-23-12-5-13-24-21;1-9(13)10-4-2-5-11(8-10)16-12-14-6-3-7-15-12;10-8-4-2-1-3-7(8)5-6-9(11)12/h2-15H,1H3,(H,25,26);2-9H,13H2,1H3;1-6H,(H,11,12)/b11-10+;;6-5+/t15-;9-;/m00./s1.
What are the key properties of (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine?
(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine has a molecular weight of 744.80 g/mol, XLogP of 8.51, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 158262697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).