N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H23F3N2O3 — CID 91490345

IUPACN-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N[C@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-7-4-16(5-8-18)6-9-21(29)26-20(15-28)17-2-1-3-19(14-17)27-10-12-30-13-11-27/h1-9,14,20,28H,10-13,15H2,(H,26,29)/t20-/m1/s1
InChIKeyPVBHNSMOQDGVOD-HXUWFJFHSA-N
MW420.43 g/mol
LogP3.40
Rot. Bonds6

About N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91490345) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID91490345
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC NameN-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N[C@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-7-4-16(5-8-18)6-9-21(29)26-20(15-28)17-2-1-3-19(14-17)27-10-12-30-13-11-27/h1-9,14,20,28H,10-13,15H2,(H,26,29)/t20-/m1/s1
InChIKeyPVBHNSMOQDGVOD-HXUWFJFHSA-N
XLogP3.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 90887955
1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide
CID 161134519
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 23573538
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
CID 58633303
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6124008
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 91490345) is N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(C(F)(F)F)cc1)N[C@H](CO)c1cccc(N2CCOCC2)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PVBHNSMOQDGVOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)18-7-4-16(5-8-18)6-9-21(29)26-20(15-28)17-2-1-3-19(14-17)27-10-12-30-13-11-27/h1-9,14,20,28H,10-13,15H2,(H,26,29)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 420.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91490345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).