[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C23H19F5N4O — CID 163385724

IUPAC[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H19F5N4O/c24-18-12-16(23(26,27)28)4-3-15(18)13-22(25)6-10-32(11-7-22)21(33)17-2-1-8-30-20(17)19-5-9-29-14-31-19/h1-5,8-9,12,14H,6-7,10-11,13H2
InChIKeySPTZLRAWRQYNSU-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.88
Rot. Bonds4

About [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385724) has the molecular formula C23H19F5N4O and a molecular weight of 462.42 g/mol. Its IUPAC name is [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385724
Molecular FormulaC23H19F5N4O
Molecular Weight462.42 g/mol
Exact Mass462.15
IUPAC Name[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H19F5N4O/c24-18-12-16(23(26,27)28)4-3-15(18)13-22(25)6-10-32(11-7-22)21(33)17-2-1-8-30-20(17)19-5-9-29-14-31-19/h1-5,8-9,12,14H,6-7,10-11,13H2
InChIKeySPTZLRAWRQYNSU-UHFFFAOYSA-N
XLogP4.88
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385724) is [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is SPTZLRAWRQYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O/c24-18-12-16(23(26,27)28)4-3-15(18)13-22(25)6-10-32(11-7-22)21(33)17-2-1-8-30-20(17)19-5-9-29-14-31-19/h1-5,8-9,12,14H,6-7,10-11,13H2.
What are the key properties of [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 462.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).