N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide

C24H26FN5O2 — CID 134796638

IUPACN-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(C(=O)NCc3cccc(F)c3)CC2)n1
InChIInChI=1S/C24H26FN5O2/c1-32-21-8-3-2-7-20(21)28-22-9-12-26-24(29-22)30-13-10-18(11-14-30)23(31)27-16-17-5-4-6-19(25)15-17/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyOEDOLDYFDVRFLE-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.90
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide

N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 134796638) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID134796638
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC NameN-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(C(=O)NCc3cccc(F)c3)CC2)n1
InChIInChI=1S/C24H26FN5O2/c1-32-21-8-3-2-7-20(21)28-22-9-12-26-24(29-22)30-13-10-18(11-14-30)23(31)27-16-17-5-4-6-19(25)15-17/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyOEDOLDYFDVRFLE-UHFFFAOYSA-N
XLogP3.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide (CID 134796638) is N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide is COc1ccccc1Nc1ccnc(N2CCC(C(=O)NCc3cccc(F)c3)CC2)n1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is OEDOLDYFDVRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-32-21-8-3-2-7-20(21)28-22-9-12-26-24(29-22)30-13-10-18(11-14-30)23(31)27-16-17-5-4-6-19(25)15-17/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134796638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).