4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide

C25H19Cl2F7N4O3 — CID 170716419

IUPAC4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H19Cl2F7N4O3/c26-16-4-2-14(9-17(16)27)41-13-5-7-38(8-6-13)23(40)35-11-12-1-3-15(24(29,30)31)20(21(12)28)22-36-18(25(32,33)34)10-19(39)37-22/h1-4,9-10,13H,5-8,11H2,(H,35,40)(H,36,37,39)
InChIKeyZZAOARRUPDBQKL-UHFFFAOYSA-N
MW627.34 g/mol
LogP6.67
Rot. Bonds5

About 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide

4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 170716419) has the molecular formula C25H19Cl2F7N4O3 and a molecular weight of 627.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
PubChem CID170716419
Molecular FormulaC25H19Cl2F7N4O3
Molecular Weight627.34 g/mol
Exact Mass626.07
IUPAC Name4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H19Cl2F7N4O3/c26-16-4-2-14(9-17(16)27)41-13-5-7-38(8-6-13)23(40)35-11-12-1-3-15(24(29,30)31)20(21(12)28)22-36-18(25(32,33)34)10-19(39)37-22/h1-4,9-10,13H,5-8,11H2,(H,35,40)(H,36,37,39)
InChIKeyZZAOARRUPDBQKL-UHFFFAOYSA-N
XLogP6.67
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.34
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 175990415
1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990368
1-(3,4-dichlorophenyl)-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990422
4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 24748603
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 22322378
3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716583
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
CID 153458867
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91510380
3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716688
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-oxazole-5-carboxamide
CID 11329480
3-[(3-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716561
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
CID 153458865

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide (CID 170716419) is 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is ZZAOARRUPDBQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F7N4O3/c26-16-4-2-14(9-17(16)27)41-13-5-7-38(8-6-13)23(40)35-11-12-1-3-15(24(29,30)31)20(21(12)28)22-36-18(25(32,33)34)10-19(39)37-22/h1-4,9-10,13H,5-8,11H2,(H,35,40)(H,36,37,39).
What are the key properties of 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide?
4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 627.34 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 170716419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).