4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C24H21F5N6O3 — CID 118378472

IUPAC4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESNc1ncc(C(=O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H21F5N6O3/c25-15-3-1-4-16(26)21(15)34-23(37)35-9-7-13(8-10-35)20-14(11-31-22(30)33-20)17(36)12-38-19-6-2-5-18(32-19)24(27,28)29/h1-6,11,13H,7-10,12H2,(H,34,37)(H2,30,31,33)
InChIKeyNSNXOJUFHFHBPC-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.42
Rot. Bonds6

About 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378472) has the molecular formula C24H21F5N6O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378472
Molecular FormulaC24H21F5N6O3
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESNc1ncc(C(=O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H21F5N6O3/c25-15-3-1-4-16(26)21(15)34-23(37)35-9-7-13(8-10-35)20-14(11-31-22(30)33-20)17(36)12-38-19-6-2-5-18(32-19)24(27,28)29/h1-6,11,13H,7-10,12H2,(H,34,37)(H2,30,31,33)
InChIKeyNSNXOJUFHFHBPC-UHFFFAOYSA-N
XLogP4.42
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378472) is 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is Nc1ncc(C(=O)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is NSNXOJUFHFHBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O3/c25-15-3-1-4-16(26)21(15)34-23(37)35-9-7-13(8-10-35)20-14(11-31-22(30)33-20)17(36)12-38-19-6-2-5-18(32-19)24(27,28)29/h1-6,11,13H,7-10,12H2,(H,34,37)(H2,30,31,33).
What are the key properties of 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]pyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).