(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid

C21H24F3NO3S — CID 70430309

IUPAC(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(CC[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NO3S/c1-13(10-20(27)28)19-9-8-17(29-19)7-6-14(2)25-12-18(26)15-4-3-5-16(11-15)21(22,23)24/h3-5,8-11,14,18,25-26H,6-7,12H2,1-2H3,(H,27,28)/b13-10+/t14-,18+/m1/s1
InChIKeyUVKNMQANHYCAJT-IUSOGQAPSA-N
MW427.49 g/mol
LogP4.90
Rot. Bonds9

About (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid

(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid (PubChem CID 70430309) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid
PubChem CID70430309
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(CC[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NO3S/c1-13(10-20(27)28)19-9-8-17(29-19)7-6-14(2)25-12-18(26)15-4-3-5-16(11-15)21(22,23)24/h3-5,8-11,14,18,25-26H,6-7,12H2,1-2H3,(H,27,28)/b13-10+/t14-,18+/m1/s1
InChIKeyUVKNMQANHYCAJT-IUSOGQAPSA-N
XLogP4.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]thiophen-2-yl]ethanone
CID 56607591
4-[(3R)-3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430540
4-[(3R)-3-[[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzamide
CID 70430543
2-(heptan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60980974
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
CID 70551657
1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 106429233
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
CID 20501356

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid (CID 70430309) is (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(CC[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid?
The InChIKey is UVKNMQANHYCAJT-IUSOGQAPSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c1-13(10-20(27)28)19-9-8-17(29-19)7-6-14(2)25-12-18(26)15-4-3-5-16(11-15)21(22,23)24/h3-5,8-11,14,18,25-26H,6-7,12H2,1-2H3,(H,27,28)/b13-10+/t14-,18+/m1/s1.
What are the key properties of (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid?
(E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid has a molecular weight of 427.49 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3R)-3-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]thiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 70430309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).