N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C26H24ClF2N3O3 — CID 153057964

IUPACN-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(CC(=O)Cc2ccc(Cl)c(C(C)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C26H24ClF2N3O3/c1-15-9-16(10-19(33)11-17-3-7-21(27)20(12-17)26(2,28)29)4-8-22(15)35-24-13-23(30-14-31-24)32-25(34)18-5-6-18/h3-4,7-9,12-14,18H,5-6,10-11H2,1-2H3,(H,30,31,32,34)
InChIKeyVIWLLQKNQBUHHS-UHFFFAOYSA-N
MW499.95 g/mol
LogP6.05
Rot. Bonds9

About N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 153057964) has the molecular formula C26H24ClF2N3O3 and a molecular weight of 499.95 g/mol. Its IUPAC name is N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID153057964
Molecular FormulaC26H24ClF2N3O3
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC NameN-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(CC(=O)Cc2ccc(Cl)c(C(C)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C26H24ClF2N3O3/c1-15-9-16(10-19(33)11-17-3-7-21(27)20(12-17)26(2,28)29)4-8-22(15)35-24-13-23(30-14-31-24)32-25(34)18-5-6-18/h3-4,7-9,12-14,18H,5-6,10-11H2,1-2H3,(H,30,31,32,34)
InChIKeyVIWLLQKNQBUHHS-UHFFFAOYSA-N
XLogP6.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 158957963
N-[4-[4-[3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-oxopropyl]-2-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 146772421
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945585
N-[6-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147478703
tert-butyl 2-[6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-3-pyridinyl]acetate
CID 152794499
N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158140478
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 90020675
2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxylic acid
CID 142783290
N-[6-[3-methyl-4-[3-(2,2,2-trifluoroethyl)anilino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 134409023
N-[6-(4-amino-2-cyanophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231292
6-(2,4-dimethylphenoxy)-N-ethylpyrimidin-4-amine
CID 80862829

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 153057964) is N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(CC(=O)Cc2ccc(Cl)c(C(C)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1.
What is the InChIKey of N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is VIWLLQKNQBUHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c1-15-9-16(10-19(33)11-17-3-7-21(27)20(12-17)26(2,28)29)4-8-22(15)35-24-13-23(30-14-31-24)32-25(34)18-5-6-18/h3-4,7-9,12-14,18H,5-6,10-11H2,1-2H3,(H,30,31,32,34).
What are the key properties of N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 499.95 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 153057964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).