N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide

C18H27F3N4O — CID 25303487

IUPACN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)CCC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-13(23-16(26)8-9-18(19,20)21)15-12-22-17(24-14(15)2)25-10-6-4-3-5-7-11-25/h12-13H,3-11H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyHUIGSMGOSGYHQD-ZDUSSCGKSA-N
MW372.44 g/mol
LogP4.08
Rot. Bonds5

About N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide

N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide (PubChem CID 25303487) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide
PubChem CID25303487
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)CCC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-13(23-16(26)8-9-18(19,20)21)15-12-22-17(24-14(15)2)25-10-6-4-3-5-7-11-25/h12-13H,3-11H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyHUIGSMGOSGYHQD-ZDUSSCGKSA-N
XLogP4.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide (CID 25303487) is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide is Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide?
The InChIKey is HUIGSMGOSGYHQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-13(23-16(26)8-9-18(19,20)21)15-12-22-17(24-14(15)2)25-10-6-4-3-5-7-11-25/h12-13H,3-11H2,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide?
N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide has a molecular weight of 372.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 25303487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).