(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C22H19F6NO3S — CID 59006737

IUPAC(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Sc2cccc(NC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C22H19F6NO3S/c23-21(24,25)19-13(5-7-18(30)31)4-6-17(20(19)22(26,27)28)33-16-3-1-2-15(12-16)29-14-8-10-32-11-9-14/h1-7,12,14,29H,8-11H2,(H,30,31)/b7-5+
InChIKeyZSYMTDBWSISBPF-FNORWQNLSA-N
MW491.45 g/mol
LogP6.56
Rot. Bonds6

About (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 59006737) has the molecular formula C22H19F6NO3S and a molecular weight of 491.45 g/mol. Its IUPAC name is (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID59006737
Molecular FormulaC22H19F6NO3S
Molecular Weight491.45 g/mol
Exact Mass491.10
IUPAC Name(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Sc2cccc(NC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C22H19F6NO3S/c23-21(24,25)19-13(5-7-18(30)31)4-6-17(20(19)22(26,27)28)33-16-3-1-2-15(12-16)29-14-8-10-32-11-9-14/h1-7,12,14,29H,8-11H2,(H,30,31)/b7-5+
InChIKeyZSYMTDBWSISBPF-FNORWQNLSA-N
XLogP6.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(piperidin-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59006859
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606848
tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 59006882
(E)-1-morpholin-4-yl-3-[4-[3-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 25032785
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006739
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006915
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 87836046
(E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 59006889
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 59006737) is (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Sc2cccc(NC3CCOCC3)c2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZSYMTDBWSISBPF-FNORWQNLSA-N. The full InChI is InChI=1S/C22H19F6NO3S/c23-21(24,25)19-13(5-7-18(30)31)4-6-17(20(19)22(26,27)28)33-16-3-1-2-15(12-16)29-14-8-10-32-11-9-14/h1-7,12,14,29H,8-11H2,(H,30,31)/b7-5+.
What are the key properties of (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 491.45 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 59006737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).