4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid

C21H28FN5O5 — CID 155878709

IUPAC4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid
SMILESCC(C)NC(=O)C1(Nc2cccc(F)c2)CCN(c2ncccn2)CC1.O=CO.O=CO
InChIInChI=1S/C19H24FN5O.2CH2O2/c1-14(2)23-17(26)19(24-16-6-3-5-15(20)13-16)7-11-25(12-8-19)18-21-9-4-10-22-18;2*2-1-3/h3-6,9-10,13-14,24H,7-8,11-12H2,1-2H3,(H,23,26);2*1H,(H,2,3)
InChIKeyBEJPEJRWGPVSHK-UHFFFAOYSA-N
MW449.48 g/mol
LogP1.99
Rot. Bonds5

About 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid

4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid (PubChem CID 155878709) has the molecular formula C21H28FN5O5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid.

Molecular Properties

Compound Name4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid
PubChem CID155878709
Molecular FormulaC21H28FN5O5
Molecular Weight449.48 g/mol
Exact Mass449.21
IUPAC Name4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid
SMILESCC(C)NC(=O)C1(Nc2cccc(F)c2)CCN(c2ncccn2)CC1.O=CO.O=CO
InChIInChI=1S/C19H24FN5O.2CH2O2/c1-14(2)23-17(26)19(24-16-6-3-5-15(20)13-16)7-11-25(12-8-19)18-21-9-4-10-22-18;2*2-1-3/h3-6,9-10,13-14,24H,7-8,11-12H2,1-2H3,(H,23,26);2*1H,(H,2,3)
InChIKeyBEJPEJRWGPVSHK-UHFFFAOYSA-N
XLogP1.99
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoroanilino)-1-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 155878797
4-(3-fluoroanilino)-N-propan-2-yl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 155878721
4-(3-fluoroanilino)-N-propan-2-yl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxamide
CID 155879747
1-(2-ethoxyacetyl)-4-(3-fluoroanilino)-N-propan-2-ylpiperidine-4-carboxamide
CID 155879755
4-(3-fluoroanilino)-N-methyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 155874149
4-anilino-1-[(4-fluorophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155874133
4-(3-fluoroanilino)-N-methyl-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
CID 155873313
4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid
CID 155870942
N-cyclopropyl-4-(3-fluoroanilino)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 155871908
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
1-(cyclopentylmethyl)-4-(3-fluoroanilino)-N-methylpiperidine-4-carboxamide
CID 155879288
3-(3-fluoroanilino)-N-methyl-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 155875888

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid?
The IUPAC name of 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid (CID 155878709) is 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid.
What is the SMILES notation for 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid?
The canonical SMILES for 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid is CC(C)NC(=O)C1(Nc2cccc(F)c2)CCN(c2ncccn2)CC1.O=CO.O=CO.
What is the InChIKey of 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid?
The InChIKey is BEJPEJRWGPVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O.2CH2O2/c1-14(2)23-17(26)19(24-16-6-3-5-15(20)13-16)7-11-25(12-8-19)18-21-9-4-10-22-18;2*2-1-3/h3-6,9-10,13-14,24H,7-8,11-12H2,1-2H3,(H,23,26);2*1H,(H,2,3).
What are the key properties of 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid?
4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid has a molecular weight of 449.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-N-propan-2-yl-1-pyrimidin-2-ylpiperidine-4-carboxamide;formic acid is sourced from PubChem (CID 155878709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).