4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine

C27H28FN5O2 — CID 22901543

IUPAC4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine
SMILESC[C@@H](CCN1CCOCC1)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C27H28FN5O2/c1-20(12-14-32-15-17-34-18-16-32)33-19-30-25(21-7-9-22(28)10-8-21)26(33)24-11-13-29-27(31-24)35-23-5-3-2-4-6-23/h2-11,13,19-20H,12,14-18H2,1H3/t20-/m0/s1
InChIKeyPWFIORQBERPHFQ-FQEVSTJZSA-N
MW473.55 g/mol
LogP5.22
Rot. Bonds8

About 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine

4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine (PubChem CID 22901543) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine
PubChem CID22901543
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine
SMILESC[C@@H](CCN1CCOCC1)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C27H28FN5O2/c1-20(12-14-32-15-17-34-18-16-32)33-19-30-25(21-7-9-22(28)10-8-21)26(33)24-11-13-29-27(31-24)35-23-5-3-2-4-6-23/h2-11,13,19-20H,12,14-18H2,1H3/t20-/m0/s1
InChIKeyPWFIORQBERPHFQ-FQEVSTJZSA-N
XLogP5.22
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine?
The IUPAC name of 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine (CID 22901543) is 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine.
What is the SMILES notation for 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine?
The canonical SMILES for 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine is C[C@@H](CCN1CCOCC1)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1.
What is the InChIKey of 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine?
The InChIKey is PWFIORQBERPHFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-20(12-14-32-15-17-34-18-16-32)33-19-30-25(21-7-9-22(28)10-8-21)26(33)24-11-13-29-27(31-24)35-23-5-3-2-4-6-23/h2-11,13,19-20H,12,14-18H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine?
4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine has a molecular weight of 473.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine is sourced from PubChem (CID 22901543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).