[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid

C25H25ClF3N5O3 — CID 24861522

IUPAC[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nc(-c3ccc(Cl)cc3C)n(-c3ccc(C(F)(F)F)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H25ClF3N5O3/c1-3-33(24(36)37)18-10-12-32(13-11-18)22-30-21(20-9-6-17(26)14-15(20)2)34(23(35)31-22)19-7-4-16(5-8-19)25(27,28)29/h4-9,14,18H,3,10-13H2,1-2H3,(H,36,37)
InChIKeyHWFALAGZGNKCAC-UHFFFAOYSA-N
MW535.95 g/mol
LogP5.24
Rot. Bonds5

About [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid

[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid (PubChem CID 24861522) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid
PubChem CID24861522
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCN(c2nc(-c3ccc(Cl)cc3C)n(-c3ccc(C(F)(F)F)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H25ClF3N5O3/c1-3-33(24(36)37)18-10-12-32(13-11-18)22-30-21(20-9-6-17(26)14-15(20)2)34(23(35)31-22)19-7-4-16(5-8-19)25(27,28)29/h4-9,14,18H,3,10-13H2,1-2H3,(H,36,37)
InChIKeyHWFALAGZGNKCAC-UHFFFAOYSA-N
XLogP5.24
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid
CID 24861834
2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 69461024
2-(2,4-dichlorophenyl)-6-(2,6-dimethylmorpholin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 69460504
N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide
CID 162584154
ethyl-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67136421
ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
CID 174501271
N-cyclopropyl-4-(2-methyl-4-oxoquinazolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 38531982
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
6-methyl-2-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109323058
2-(4-chloro-2-methylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 46465883
ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
CID 54568628
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid?
The IUPAC name of [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid (CID 24861522) is [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid?
The canonical SMILES for [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid is CCN(C(=O)O)C1CCN(c2nc(-c3ccc(Cl)cc3C)n(-c3ccc(C(F)(F)F)cc3)c(=O)n2)CC1.
What is the InChIKey of [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid?
The InChIKey is HWFALAGZGNKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-3-33(24(36)37)18-10-12-32(13-11-18)22-30-21(20-9-6-17(26)14-15(20)2)34(23(35)31-22)19-7-4-16(5-8-19)25(27,28)29/h4-9,14,18H,3,10-13H2,1-2H3,(H,36,37).
What are the key properties of [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid?
[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid has a molecular weight of 535.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 24861522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).