[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C28H29FN4O — CID 155731400

IUPAC[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC=C(/C=C/C)C1(C(C)c2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C28H29FN4O/c1-4-6-20(2)28(21(3)22-8-10-23(29)11-9-22)13-17-33(18-14-28)27(34)24-7-5-15-31-26(24)25-12-16-30-19-32-25/h4-12,15-16,19,21H,2,13-14,17-18H2,1,3H3/b6-4+
InChIKeyZIQYFGQXFWPUNH-GQCTYLIASA-N
MW456.57 g/mol
LogP5.84
Rot. Bonds6

About [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 155731400) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID155731400
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC=C(/C=C/C)C1(C(C)c2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1
InChIInChI=1S/C28H29FN4O/c1-4-6-20(2)28(21(3)22-8-10-23(29)11-9-22)13-17-33(18-14-28)27(34)24-7-5-15-31-26(24)25-12-16-30-19-32-25/h4-12,15-16,19,21H,2,13-14,17-18H2,1,3H3/b6-4+
InChIKeyZIQYFGQXFWPUNH-GQCTYLIASA-N
XLogP5.84
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
CID 167691876
4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385875
(3R)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155731320
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343890

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 155731400) is [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is C=C(/C=C/C)C1(C(C)c2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.
What is the InChIKey of [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is ZIQYFGQXFWPUNH-GQCTYLIASA-N. The full InChI is InChI=1S/C28H29FN4O/c1-4-6-20(2)28(21(3)22-8-10-23(29)11-9-22)13-17-33(18-14-28)27(34)24-7-5-15-31-26(24)25-12-16-30-19-32-25/h4-12,15-16,19,21H,2,13-14,17-18H2,1,3H3/b6-4+.
What are the key properties of [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 456.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)ethyl]-4-[(3E)-penta-1,3-dien-2-yl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 155731400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).