N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

C29H32F5N7O4 — CID 118378052

IUPACN-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCCNC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C29H32F5N7O4/c1-3-35-26(42)37-15-28(44,16-45-23-9-5-8-22(39-23)29(32,33)34)19-14-36-17(2)38-24(19)18-10-12-41(13-11-18)27(43)40-25-20(30)6-4-7-21(25)31/h4-9,14,18,44H,3,10-13,15-16H2,1-2H3,(H,40,43)(H2,35,37,42)
InChIKeyMOHILHSKPANQBC-UHFFFAOYSA-N
MW637.61 g/mol
LogP4.47
Rot. Bonds9

About N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118378052) has the molecular formula C29H32F5N7O4 and a molecular weight of 637.61 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID118378052
Molecular FormulaC29H32F5N7O4
Molecular Weight637.61 g/mol
Exact Mass637.24
IUPAC NameN-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCCNC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C29H32F5N7O4/c1-3-35-26(42)37-15-28(44,16-45-23-9-5-8-22(39-23)29(32,33)34)19-14-36-17(2)38-24(19)18-10-12-41(13-11-18)27(43)40-25-20(30)6-4-7-21(25)31/h4-9,14,18,44H,3,10-13,15-16H2,1-2H3,(H,40,43)(H2,35,37,42)
InChIKeyMOHILHSKPANQBC-UHFFFAOYSA-N
XLogP4.47
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.61
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (CID 118378052) is N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is CCNC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is MOHILHSKPANQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N7O4/c1-3-35-26(42)37-15-28(44,16-45-23-9-5-8-22(39-23)29(32,33)34)19-14-36-17(2)38-24(19)18-10-12-41(13-11-18)27(43)40-25-20(30)6-4-7-21(25)31/h4-9,14,18,44H,3,10-13,15-16H2,1-2H3,(H,40,43)(H2,35,37,42).
What are the key properties of N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 637.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[5-[1-(ethylcarbamoylamino)-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118378052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).