1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one

C22H26F3N3O — CID 160989025

IUPAC1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)CNCC1CCCCC1
InChIInChI=1S/C22H26F3N3O/c23-22(24,25)18-8-6-17(7-9-18)21-12-19(27-15-28-21)10-11-20(29)14-26-13-16-4-2-1-3-5-16/h6-9,12,15-16,26H,1-5,10-11,13-14H2
InChIKeyMVPUBRYOJTUCRB-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.83
Rot. Bonds8

About 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one

1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one (PubChem CID 160989025) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one
PubChem CID160989025
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)CNCC1CCCCC1
InChIInChI=1S/C22H26F3N3O/c23-22(24,25)18-8-6-17(7-9-18)21-12-19(27-15-28-21)10-11-20(29)14-26-13-16-4-2-1-3-5-16/h6-9,12,15-16,26H,1-5,10-11,13-14H2
InChIKeyMVPUBRYOJTUCRB-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one?
The IUPAC name of 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one (CID 160989025) is 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one.
What is the SMILES notation for 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one?
The canonical SMILES for 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)CNCC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one?
The InChIKey is MVPUBRYOJTUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c23-22(24,25)18-8-6-17(7-9-18)21-12-19(27-15-28-21)10-11-20(29)14-26-13-16-4-2-1-3-5-16/h6-9,12,15-16,26H,1-5,10-11,13-14H2.
What are the key properties of 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one?
1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one has a molecular weight of 405.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one is sourced from PubChem (CID 160989025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).