N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide

C20H14ClF4N5O3 — CID 123983166

IUPACN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H14ClF4N5O3/c1-10(31)28-17-8-18(27-9-26-17)33-12-3-5-15(22)16(7-12)30-19(32)29-11-2-4-14(21)13(6-11)20(23,24)25/h2-9H,1H3,(H2,29,30,32)(H,26,27,28,31)
InChIKeyYQSSXGSITLCXKM-UHFFFAOYSA-N
MW483.81 g/mol
LogP5.68
Rot. Bonds5

About N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide

N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide (PubChem CID 123983166) has the molecular formula C20H14ClF4N5O3 and a molecular weight of 483.81 g/mol. Its IUPAC name is N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
PubChem CID123983166
Molecular FormulaC20H14ClF4N5O3
Molecular Weight483.81 g/mol
Exact Mass483.07
IUPAC NameN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H14ClF4N5O3/c1-10(31)28-17-8-18(27-9-26-17)33-12-3-5-15(22)16(7-12)30-19(32)29-11-2-4-14(21)13(6-11)20(23,24)25/h2-9H,1H3,(H2,29,30,32)(H,26,27,28,31)
InChIKeyYQSSXGSITLCXKM-UHFFFAOYSA-N
XLogP5.68
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.81
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945585
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917284
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-3-methylpyridine-2-carboxamide
CID 68810251
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
CID 141458307
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide (CID 123983166) is N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(Oc2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide?
The InChIKey is YQSSXGSITLCXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O3/c1-10(31)28-17-8-18(27-9-26-17)33-12-3-5-15(22)16(7-12)30-19(32)29-11-2-4-14(21)13(6-11)20(23,24)25/h2-9H,1H3,(H2,29,30,32)(H,26,27,28,31).
What are the key properties of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide?
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide has a molecular weight of 483.81 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 123983166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).