N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C19H17F3N4O3 — CID 166412625

IUPACN-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C19H17F3N4O3/c1-2-16(28)24-12-3-4-14(27)13(9-12)18(29)26-8-6-11(10-26)17-23-7-5-15(25-17)19(20,21)22/h2-5,7,9,11,27H,1,6,8,10H2,(H,24,28)
InChIKeyQIXJHSBTWGUUSB-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.96
Rot. Bonds4

About N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166412625) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166412625
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC NameN-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C19H17F3N4O3/c1-2-16(28)24-12-3-4-14(27)13(9-12)18(29)26-8-6-11(10-26)17-23-7-5-15(25-17)19(20,21)22/h2-5,7,9,11,27H,1,6,8,10H2,(H,24,28)
InChIKeyQIXJHSBTWGUUSB-UHFFFAOYSA-N
XLogP2.96
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200
N-[3-(2-ethylmorpholine-4-carbonyl)-4-hydroxyphenyl]prop-2-enamide
CID 166408627
N-[4-hydroxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166408692
N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166408639
N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408632
2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
CID 166408662
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
N-[4-hydroxy-3-(2-propylpiperidine-1-carbonyl)phenyl]prop-2-enamide
CID 166408693
N-[4-hydroxy-3-(1-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]prop-2-enamide
CID 166412636
N-cyclopentyl-N-ethyl-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 167861171
(2,4-dihydroxyphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 15940963
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412459

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 166412625) is N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is QIXJHSBTWGUUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-2-16(28)24-12-3-4-14(27)13(9-12)18(29)26-8-6-11(10-26)17-23-7-5-15(25-17)19(20,21)22/h2-5,7,9,11,27H,1,6,8,10H2,(H,24,28).
What are the key properties of N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 406.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166412625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).