2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one

C21H23F4N3O — CID 169205319

IUPAC2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(/C(=C/C=C\C)C(=C)Cc2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H23F4N3O/c1-4-5-6-18(17-7-9-28(10-8-17)19(29)15(3)22)14(2)11-16-12-26-20(27-13-16)21(23,24)25/h4-6,12-13,17H,2-3,7-11H2,1H3/b5-4-,18-6+
InChIKeyNRRAVRSEUZGLCK-ZMPDOZHJSA-N
MW409.43 g/mol
LogP4.82
Rot. Bonds6

About 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 169205319) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID169205319
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(/C(=C/C=C\C)C(=C)Cc2cnc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C21H23F4N3O/c1-4-5-6-18(17-7-9-28(10-8-17)19(29)15(3)22)14(2)11-16-12-26-20(27-13-16)21(23,24)25/h4-6,12-13,17H,2-3,7-11H2,1H3/b5-4-,18-6+
InChIKeyNRRAVRSEUZGLCK-ZMPDOZHJSA-N
XLogP4.82
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]cyclohexa-1,5-dien-1-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 68262308
5-[2-(2,8-Dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine
CID 174609533
5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 175839589
5-[(1-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)methyl]-2(1H)-pyridinone
CID 138382338
1-methyl-4-(1-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-2(1H)-pyridinone
CID 138383614
1-[5-[6-Fluoro-4,6-dimethyl-5-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]ethanone
CID 162569427
(1R,8S,9S)-8-(3-methylbutyl)-11-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 165424033
1-Propan-2-yl-3-[5-(5-propan-2-ylpyrimidin-2-yl)hexan-2-yl]pyridin-2-one
CID 134461055
1-Methyl-5-(2-pentan-2-ylpyrimidin-5-yl)pyridin-2-one
CID 146208744
1-Methyl-5-(5-pyrimidin-5-ylhexan-2-yl)pyridin-2-one
CID 146487863
4-[1-(5-ethyl-2-pyrimidinyl)-4-piperidinyl]-1-methyl-2(1H)-pyridinone
CID 138379200
5-{[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-2(1H)-pyridinone
CID 138385555

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 169205319) is 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC(/C(=C/C=C\C)C(=C)Cc2cnc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NRRAVRSEUZGLCK-ZMPDOZHJSA-N. The full InChI is InChI=1S/C21H23F4N3O/c1-4-5-6-18(17-7-9-28(10-8-17)19(29)15(3)22)14(2)11-16-12-26-20(27-13-16)21(23,24)25/h4-6,12-13,17H,2-3,7-11H2,1H3/b5-4-,18-6+.
What are the key properties of 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 409.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[(3Z,5Z)-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).