N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C24H19ClF4N4O3 — CID 123574719

IUPACN-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1F
InChIInChI=1S/C24H19ClF4N4O3/c25-17-6-1-13(9-16(17)24(27,28)29)2-8-21(34)32-19-10-15(5-7-18(19)26)36-22-11-20(30-12-31-22)33-23(35)14-3-4-14/h1,5-7,9-12,14H,2-4,8H2,(H,32,34)(H,30,31,33,35)
InChIKeyOTOWXKOMWNPZSV-UHFFFAOYSA-N
MW522.89 g/mol
LogP6.00
Rot. Bonds8

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

N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 123574719) has the molecular formula C24H19ClF4N4O3 and a molecular weight of 522.89 g/mol. Its IUPAC name is N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID123574719
Molecular FormulaC24H19ClF4N4O3
Molecular Weight522.89 g/mol
Exact Mass522.11
IUPAC NameN-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1F
InChIInChI=1S/C24H19ClF4N4O3/c25-17-6-1-13(9-16(17)24(27,28)29)2-8-21(34)32-19-10-15(5-7-18(19)26)36-22-11-20(30-12-31-22)33-23(35)14-3-4-14/h1,5-7,9-12,14H,2-4,8H2,(H,32,34)(H,30,31,33,35)
InChIKeyOTOWXKOMWNPZSV-UHFFFAOYSA-N
XLogP6.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 123574719) is N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1F.
What is the InChIKey of N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is OTOWXKOMWNPZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N4O3/c25-17-6-1-13(9-16(17)24(27,28)29)2-8-21(34)32-19-10-15(5-7-18(19)26)36-22-11-20(30-12-31-22)33-23(35)14-3-4-14/h1,5-7,9-12,14H,2-4,8H2,(H,32,34)(H,30,31,33,35).
What are the key properties of N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 522.89 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123574719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).