4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C27H22FN3O2 — CID 93071532

IUPAC4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@H]1CCCc2ccccc21)c1ccc(Oc2ccnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H22FN3O2/c28-21-12-8-19(9-13-21)26-29-17-16-25(31-26)33-22-14-10-20(11-15-22)27(32)30-24-7-3-5-18-4-1-2-6-23(18)24/h1-2,4,6,8-17,24H,3,5,7H2,(H,30,32)/t24-/m0/s1
InChIKeyXIJFHMXCIJNQJO-DEOSSOPVSA-N
MW439.49 g/mol
LogP5.88
Rot. Bonds5

About 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 93071532) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID93071532
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESO=C(N[C@H]1CCCc2ccccc21)c1ccc(Oc2ccnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H22FN3O2/c28-21-12-8-19(9-13-21)26-29-17-16-25(31-26)33-22-14-10-20(11-15-22)27(32)30-24-7-3-5-18-4-1-2-6-23(18)24/h1-2,4,6,8-17,24H,3,5,7H2,(H,30,32)/t24-/m0/s1
InChIKeyXIJFHMXCIJNQJO-DEOSSOPVSA-N
XLogP5.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92882408
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92882436
3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95089113
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95086936
2-pyridin-4-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxamide
CID 97199538
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
3-[(2-phenylpyrimidin-4-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46331385
3-(4-ethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 20918159
6-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3-carboxamide
CID 42887665

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 93071532) is 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is O=C(N[C@H]1CCCc2ccccc21)c1ccc(Oc2ccnc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is XIJFHMXCIJNQJO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FN3O2/c28-21-12-8-19(9-13-21)26-29-17-16-25(31-26)33-22-14-10-20(11-15-22)27(32)30-24-7-3-5-18-4-1-2-6-23(18)24/h1-2,4,6,8-17,24H,3,5,7H2,(H,30,32)/t24-/m0/s1.
What are the key properties of 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 439.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 93071532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).