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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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).