N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide

C30H32FN7O2 — CID 12970125

IUPACN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCCCC1
InChIInChI=1S/C30H32FN7O2/c31-22-9-7-21(8-10-22)27-28(38(20-34-27)24-11-14-32-15-12-24)26-13-16-33-29(36-26)40-25-6-4-5-23(19-25)35-30(39)37-17-2-1-3-18-37/h4-10,13,16,19-20,24,32H,1-3,11-12,14-15,17-18H2,(H,35,39)
InChIKeyGYOFMCNNXVSWLD-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.88
Rot. Bonds6

About N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide

N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide (PubChem CID 12970125) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide
PubChem CID12970125
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC NameN-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCCCC1
InChIInChI=1S/C30H32FN7O2/c31-22-9-7-21(8-10-22)27-28(38(20-34-27)24-11-14-32-15-12-24)26-13-16-33-29(36-26)40-25-6-4-5-23(19-25)35-30(39)37-17-2-1-3-18-37/h4-10,13,16,19-20,24,32H,1-3,11-12,14-15,17-18H2,(H,35,39)
InChIKeyGYOFMCNNXVSWLD-UHFFFAOYSA-N
XLogP5.88
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide?
The IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide (CID 12970125) is N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide is O=C(Nc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)N1CCCCC1.
What is the InChIKey of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide?
The InChIKey is GYOFMCNNXVSWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c31-22-9-7-21(8-10-22)27-28(38(20-34-27)24-11-14-32-15-12-24)26-13-16-33-29(36-26)40-25-6-4-5-23(19-25)35-30(39)37-17-2-1-3-18-37/h4-10,13,16,19-20,24,32H,1-3,11-12,14-15,17-18H2,(H,35,39).
What are the key properties of N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide?
N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]oxyphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 12970125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).