N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide

C19H20F4N4O2 — CID 139557424

IUPACN-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)ncn2)CC1F
InChIInChI=1S/C19H20F4N4O2/c1-11-7-13(3-4-17(11)29-19(21,22)23)16-8-18(25-10-24-16)27-6-5-15(14(20)9-27)26-12(2)28/h3-4,7-8,10,14-15H,5-6,9H2,1-2H3,(H,26,28)
InChIKeyLYEOIDSQUSCGTE-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.40
Rot. Bonds4

About N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 139557424) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID139557424
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC NameN-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)ncn2)CC1F
InChIInChI=1S/C19H20F4N4O2/c1-11-7-13(3-4-17(11)29-19(21,22)23)16-8-18(25-10-24-16)27-6-5-15(14(20)9-27)26-12(2)28/h3-4,7-8,10,14-15H,5-6,9H2,1-2H3,(H,26,28)
InChIKeyLYEOIDSQUSCGTE-UHFFFAOYSA-N
XLogP3.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557336
N-[1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557401
N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 158162102
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
CID 139557382
N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
CID 139557251
N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]acetamide
CID 146241785
N-[1-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557346
N-[1-[2-cyano-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557350
N-[(3S)-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 97146633
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
N-[1-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557325

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 139557424) is N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)ncn2)CC1F.
What is the InChIKey of N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is LYEOIDSQUSCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-11-7-13(3-4-17(11)29-19(21,22)23)16-8-18(25-10-24-16)27-6-5-15(14(20)9-27)26-12(2)28/h3-4,7-8,10,14-15H,5-6,9H2,1-2H3,(H,26,28).
What are the key properties of N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 412.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 139557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).