1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

C25H28FN5O2 — CID 134798260

IUPAC1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nccc(Nc4ccccc4F)n3)C2)cc1
InChIInChI=1S/C25H28FN5O2/c1-33-20-10-8-18(9-11-20)12-14-27-24(32)19-5-4-16-31(17-19)25-28-15-13-23(30-25)29-22-7-3-2-6-21(22)26/h2-3,6-11,13,15,19H,4-5,12,14,16-17H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAGMXRPPKKIEFPO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds8

About 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 134798260) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID134798260
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nccc(Nc4ccccc4F)n3)C2)cc1
InChIInChI=1S/C25H28FN5O2/c1-33-20-10-8-18(9-11-20)12-14-27-24(32)19-5-4-16-31(17-19)25-28-15-13-23(30-25)29-22-7-3-2-6-21(22)26/h2-3,6-11,13,15,19H,4-5,12,14,16-17H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAGMXRPPKKIEFPO-UHFFFAOYSA-N
XLogP3.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 134798260) is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3nccc(Nc4ccccc4F)n3)C2)cc1.
What is the InChIKey of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is AGMXRPPKKIEFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-33-20-10-8-18(9-11-20)12-14-27-24(32)19-5-4-16-31(17-19)25-28-15-13-23(30-25)29-22-7-3-2-6-21(22)26/h2-3,6-11,13,15,19H,4-5,12,14,16-17H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 134798260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).