1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C24H26F3N5O2 — CID 42237126

IUPAC1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)CCn3ccc(C)n3)CC2)c1
InChIInChI=1S/C24H26F3N5O2/c1-16-6-12-32(30-16)13-9-21(33)31-10-7-17(8-11-31)22-20(15-28-23(29-22)24(25,26)27)18-4-3-5-19(14-18)34-2/h3-6,12,14-15,17H,7-11,13H2,1-2H3
InChIKeySGGJDDKNUDKSEX-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 42237126) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID42237126
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)CCn3ccc(C)n3)CC2)c1
InChIInChI=1S/C24H26F3N5O2/c1-16-6-12-32(30-16)13-9-21(33)31-10-7-17(8-11-31)22-20(15-28-23(29-22)24(25,26)27)18-4-3-5-19(14-18)34-2/h3-6,12,14-15,17H,7-11,13H2,1-2H3
InChIKeySGGJDDKNUDKSEX-UHFFFAOYSA-N
XLogP4.47
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 42237126) is 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is COc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)CCn3ccc(C)n3)CC2)c1.
What is the InChIKey of 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is SGGJDDKNUDKSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-16-6-12-32(30-16)13-9-21(33)31-10-7-17(8-11-31)22-20(15-28-23(29-22)24(25,26)27)18-4-3-5-19(14-18)34-2/h3-6,12,14-15,17H,7-11,13H2,1-2H3.
What are the key properties of 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 473.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 42237126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).