N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

C19H14F6N2O3 — CID 4180033

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)NC(CO)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H14F6N2O3/c20-10-3-1-9(2-4-10)7-26-19(30)12(8-28)27-13(29)6-5-11-14(21)16(23)18(25)17(24)15(11)22/h1-6,12,28H,7-8H2,(H,26,30)(H,27,29)
InChIKeyNIZXSDFRNMFGAT-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.33
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (PubChem CID 4180033) has the molecular formula C19H14F6N2O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
PubChem CID4180033
Molecular FormulaC19H14F6N2O3
Molecular Weight432.32 g/mol
Exact Mass432.09
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)NC(CO)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H14F6N2O3/c20-10-3-1-9(2-4-10)7-26-19(30)12(8-28)27-13(29)6-5-11-14(21)16(23)18(25)17(24)15(11)22/h1-6,12,28H,7-8H2,(H,26,30)(H,27,29)
InChIKeyNIZXSDFRNMFGAT-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide
CID 46878836
(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
CID 6724492
3-benzoyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723602
(2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide
CID 46879357
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110
(2S)-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 6724362
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (CID 4180033) is N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)NC(CO)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The InChIKey is NIZXSDFRNMFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O3/c20-10-3-1-9(2-4-10)7-26-19(30)12(8-28)27-13(29)6-5-11-14(21)16(23)18(25)17(24)15(11)22/h1-6,12,28H,7-8H2,(H,26,30)(H,27,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide has a molecular weight of 432.32 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 4180033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).