N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C19H15F3N4O2 — CID 147045492

IUPACN-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)6-5-16(27)14-4-3-12(7-13(14)9-23)15-8-17(25-10-24-15)26-18(28)11-1-2-11/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25,26,28)
InChIKeyBAHASVXKYMFKSI-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.89
Rot. Bonds6

About N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 147045492) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID147045492
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC NameN-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)6-5-16(27)14-4-3-12(7-13(14)9-23)15-8-17(25-10-24-15)26-18(28)11-1-2-11/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25,26,28)
InChIKeyBAHASVXKYMFKSI-UHFFFAOYSA-N
XLogP3.89
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 159717900
N-[6-(3-cyano-4-fluorophenyl)pyrimidin-4-yl]cyclopropanecarboxamide
CID 129243996
N-[6-[3-cyano-4-[(2S,4S)-1-(2-hydroxyacetyl)-2-methylpiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244232
N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129250897
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129250845
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244312
N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129270859
N-[6-(4-amino-2-cyanophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231292
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930177
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 147045492) is N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1C(=O)CCC(F)(F)F.
What is the InChIKey of N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is BAHASVXKYMFKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)6-5-16(27)14-4-3-12(7-13(14)9-23)15-8-17(25-10-24-15)26-18(28)11-1-2-11/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25,26,28).
What are the key properties of N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 388.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-(4,4,4-trifluorobutanoyl)phenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 147045492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).