3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide

C25H19ClF3N5O3 — CID 141489808

IUPAC3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(-n2cc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cn2)cc1
InChIInChI=1S/C25H19ClF3N5O3/c1-37-20-8-6-19(7-9-20)34-14-18(13-30-34)31-23(35)15-3-2-4-16(11-15)32-24(36)33-17-5-10-22(26)21(12-17)25(27,28)29/h2-14H,1H3,(H,31,35)(H2,32,33,36)
InChIKeyIVFGEUFMTRWFBI-UHFFFAOYSA-N
MW529.91 g/mol
LogP6.45
Rot. Bonds6

About 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide

3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide (PubChem CID 141489808) has the molecular formula C25H19ClF3N5O3 and a molecular weight of 529.91 g/mol. Its IUPAC name is 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide
PubChem CID141489808
Molecular FormulaC25H19ClF3N5O3
Molecular Weight529.91 g/mol
Exact Mass529.11
IUPAC Name3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(-n2cc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cn2)cc1
InChIInChI=1S/C25H19ClF3N5O3/c1-37-20-8-6-19(7-9-20)34-14-18(13-30-34)31-23(35)15-3-2-4-16(11-15)32-24(36)33-17-5-10-22(26)21(12-17)25(27,28)29/h2-14H,1H3,(H,31,35)(H2,32,33,36)
InChIKeyIVFGEUFMTRWFBI-UHFFFAOYSA-N
XLogP6.45
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.91
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide (CID 141489808) is 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide is COc1ccc(-n2cc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cn2)cc1.
What is the InChIKey of 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide?
The InChIKey is IVFGEUFMTRWFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O3/c1-37-20-8-6-19(7-9-20)34-14-18(13-30-34)31-23(35)15-3-2-4-16(11-15)32-24(36)33-17-5-10-22(26)21(12-17)25(27,28)29/h2-14H,1H3,(H,31,35)(H2,32,33,36).
What are the key properties of 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide?
3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide has a molecular weight of 529.91 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 141489808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).