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

C29H31F5N6O5 — CID 118378011

IUPACN-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ncc(C(O)(CNC(=O)CCO)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C29H31F5N6O5/c1-17-35-14-19(25(37-17)18-8-11-40(12-9-18)27(43)39-26-20(30)4-2-5-21(26)31)28(44,15-36-23(42)10-13-41)16-45-24-7-3-6-22(38-24)29(32,33)34/h2-7,14,18,41,44H,8-13,15-16H2,1H3,(H,36,42)(H,39,43)
InChIKeyRPCNTRLYUDTMKI-UHFFFAOYSA-N
MW638.59 g/mol
LogP3.65
Rot. Bonds10

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

N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118378011) has the molecular formula C29H31F5N6O5 and a molecular weight of 638.59 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-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-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID118378011
Molecular FormulaC29H31F5N6O5
Molecular Weight638.59 g/mol
Exact Mass638.23
IUPAC NameN-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ncc(C(O)(CNC(=O)CCO)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C29H31F5N6O5/c1-17-35-14-19(25(37-17)18-8-11-40(12-9-18)27(43)39-26-20(30)4-2-5-21(26)31)28(44,15-36-23(42)10-13-41)16-45-24-7-3-6-22(38-24)29(32,33)34/h2-7,14,18,41,44H,8-13,15-16H2,1H3,(H,36,42)(H,39,43)
InChIKeyRPCNTRLYUDTMKI-UHFFFAOYSA-N
XLogP3.65
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.59
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10040781, Example 479
CID 118979102
US10633389, Example 67-1
CID 85472932
US10633389, Example 71-1
CID 85472934
2-(5-(2-methyl-4-(((1S,2S)-2-(5-(trifluoromethyl)pyridin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)pyridin-2-yl)propan-2-ol
CID 90182177
US10633389, Example 613-1a
CID 118881317
US10633389, Example 654-1a
CID 118881346
US10633389, Example 636-1a
CID 118883037
2-(((3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl)oxy)-5-(4-((2-(2-hydroxypropan-2-yl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 118979178
US10167279, Example 254
CID 134609716
US10633389, Example 626-1a
CID 118883918
2-(((3R,4S)-3-fluoro-1-((S)-2-hydroxypropanoyl)piperidin-4-yl)oxy)-5-(4-((2-(2-hydroxypropan-2-yl)pyridin-4-yl)amino)-1,3,5-triazin-2-yl)benzonitrile
CID 121247142
US10633389, Example 50-1
CID 85472436

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-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-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (CID 118378011) is N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-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-[2-hydroxy-1-(3-hydroxypropanoylamino)-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-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is Cc1ncc(C(O)(CNC(=O)CCO)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is RPCNTRLYUDTMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N6O5/c1-17-35-14-19(25(37-17)18-8-11-40(12-9-18)27(43)39-26-20(30)4-2-5-21(26)31)28(44,15-36-23(42)10-13-41)16-45-24-7-3-6-22(38-24)29(32,33)34/h2-7,14,18,41,44H,8-13,15-16H2,1H3,(H,36,42)(H,39,43).
What are the key properties of N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 638.59 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[5-[2-hydroxy-1-(3-hydroxypropanoylamino)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118378011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).