[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C30H28ClFN4O2 — CID 11421226

IUPAC[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccc(F)c(Cl)c2)nc1-c1ccccc1)N1CCCCC1C(O)c1ccccc1
InChIInChI=1S/C30H28ClFN4O2/c31-24-17-20(14-15-25(24)32)18-33-30-34-19-23(27(35-30)21-9-3-1-4-10-21)29(38)36-16-8-7-13-26(36)28(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17,19,26,28,37H,7-8,13,16,18H2,(H,33,34,35)
InChIKeyXQRWGOQTFSSIJI-UHFFFAOYSA-N
MW531.03 g/mol
LogP6.28
Rot. Bonds7

About [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 11421226) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID11421226
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1cnc(NCc2ccc(F)c(Cl)c2)nc1-c1ccccc1)N1CCCCC1C(O)c1ccccc1
InChIInChI=1S/C30H28ClFN4O2/c31-24-17-20(14-15-25(24)32)18-33-30-34-19-23(27(35-30)21-9-3-1-4-10-21)29(38)36-16-8-7-13-26(36)28(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17,19,26,28,37H,7-8,13,16,18H2,(H,33,34,35)
InChIKeyXQRWGOQTFSSIJI-UHFFFAOYSA-N
XLogP6.28
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 11421226) is [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is O=C(c1cnc(NCc2ccc(F)c(Cl)c2)nc1-c1ccccc1)N1CCCCC1C(O)c1ccccc1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is XQRWGOQTFSSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c31-24-17-20(14-15-25(24)32)18-33-30-34-19-23(27(35-30)21-9-3-1-4-10-21)29(38)36-16-8-7-13-26(36)28(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17,19,26,28,37H,7-8,13,16,18H2,(H,33,34,35).
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
[2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 531.03 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11421226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).