4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid

C31H34F5N7O4 — CID 90100581

IUPAC4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid
SMILESCc1ncc(C(COc2cccc(C(F)(F)F)n2)NC2CCN(C(=O)O)CC2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C31H34F5N7O4/c1-18-37-16-21(27(38-18)19-8-12-42(13-9-19)29(44)41-28-22(32)4-2-5-23(28)33)24(39-20-10-14-43(15-11-20)30(45)46)17-47-26-7-3-6-25(40-26)31(34,35)36/h2-7,16,19-20,24,39H,8-15,17H2,1H3,(H,41,44)(H,45,46)
InChIKeyNSDOOBHUERATDQ-UHFFFAOYSA-N
MW663.65 g/mol
LogP5.74
Rot. Bonds8

About 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid

4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid (PubChem CID 90100581) has the molecular formula C31H34F5N7O4 and a molecular weight of 663.65 g/mol. Its IUPAC name is 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid
PubChem CID90100581
Molecular FormulaC31H34F5N7O4
Molecular Weight663.65 g/mol
Exact Mass663.26
IUPAC Name4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid
SMILESCc1ncc(C(COc2cccc(C(F)(F)F)n2)NC2CCN(C(=O)O)CC2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C31H34F5N7O4/c1-18-37-16-21(27(38-18)19-8-12-42(13-9-19)29(44)41-28-22(32)4-2-5-23(28)33)24(39-20-10-14-43(15-11-20)30(45)46)17-47-26-7-3-6-25(40-26)31(34,35)36/h2-7,16,19-20,24,39H,8-15,17H2,1H3,(H,41,44)(H,45,46)
InChIKeyNSDOOBHUERATDQ-UHFFFAOYSA-N
XLogP5.74
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid (CID 90100581) is 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid is Cc1ncc(C(COc2cccc(C(F)(F)F)n2)NC2CCN(C(=O)O)CC2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid?
The InChIKey is NSDOOBHUERATDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O4/c1-18-37-16-21(27(38-18)19-8-12-42(13-9-19)29(44)41-28-22(32)4-2-5-23(28)33)24(39-20-10-14-43(15-11-20)30(45)46)17-47-26-7-3-6-25(40-26)31(34,35)36/h2-7,16,19-20,24,39H,8-15,17H2,1H3,(H,41,44)(H,45,46).
What are the key properties of 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid?
4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid has a molecular weight of 663.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[1-[(2,6-difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 90100581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).