N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine

C19H20F3N5O2 — CID 153387592

IUPACN-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1.Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C14H16N2O2.C5H4F3N3/c1-2-13(17)15-12-7-5-11(6-8-12)14(18)16-9-3-4-10-16;6-5(7,8)3-1-10-4(9)11-2-3/h2,5-8H,1,3-4,9-10H2,(H,15,17);1-2H,(H2,9,10,11)
InChIKeyAVWSOFWJHXPDEV-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.12
Rot. Bonds3

About N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 153387592) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID153387592
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC NameN-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1.Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C14H16N2O2.C5H4F3N3/c1-2-13(17)15-12-7-5-11(6-8-12)14(18)16-9-3-4-10-16;6-5(7,8)3-1-10-4(9)11-2-3/h2,5-8H,1,3-4,9-10H2,(H,15,17);1-2H,(H2,9,10,11)
InChIKeyAVWSOFWJHXPDEV-UHFFFAOYSA-N
XLogP3.12
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-amine;N-[4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 158675494
2,2,2-trifluoro-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 62491616
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-[4-(piperidine-1-carbonyl)phenyl]buta-2,3-dienamide
CID 134556324
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-(azepane-1-carbonyl)phenyl]-3-pyrazin-2-ylprop-2-enamide
CID 71889289
3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
CID 42857106
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine (CID 153387592) is N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine is C=CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1.Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AVWSOFWJHXPDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C5H4F3N3/c1-2-13(17)15-12-7-5-11(6-8-12)14(18)16-9-3-4-10-16;6-5(7,8)3-1-10-4(9)11-2-3/h2,5-8H,1,3-4,9-10H2,(H,15,17);1-2H,(H2,9,10,11).
What are the key properties of N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 407.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 153387592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).