N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide

C20H22F4N4O2 — CID 139557336

IUPACN-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)nc(C)n2)C[C@H]1F
InChIInChI=1S/C20H22F4N4O2/c1-11-8-14(4-5-18(11)30-20(22,23)24)17-9-19(26-12(2)25-17)28-7-6-16(15(21)10-28)27-13(3)29/h4-5,8-9,15-16H,6-7,10H2,1-3H3,(H,27,29)/t15-,16-/m1/s1
InChIKeyARWDGMZNEDUYOS-HZPDHXFCSA-N
MW426.41 g/mol
LogP3.71
Rot. Bonds4

About N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 139557336) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID139557336
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC NameN-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)nc(C)n2)C[C@H]1F
InChIInChI=1S/C20H22F4N4O2/c1-11-8-14(4-5-18(11)30-20(22,23)24)17-9-19(26-12(2)25-17)28-7-6-16(15(21)10-28)27-13(3)29/h4-5,8-9,15-16H,6-7,10H2,1-3H3,(H,27,29)/t15-,16-/m1/s1
InChIKeyARWDGMZNEDUYOS-HZPDHXFCSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557424
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
N-[1-[2-cyano-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557350
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 102549339
N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
CID 139557251
1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
CID 139557382
methyl 6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 146347015
1-(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56767853
N-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 56707526
(2R)-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2-phenoxypropanamide
CID 99754105

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 139557336) is N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(-c3ccc(OC(F)(F)F)c(C)c3)nc(C)n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is ARWDGMZNEDUYOS-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-11-8-14(4-5-18(11)30-20(22,23)24)17-9-19(26-12(2)25-17)28-7-6-16(15(21)10-28)27-13(3)29/h4-5,8-9,15-16H,6-7,10H2,1-3H3,(H,27,29)/t15-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 426.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-fluoro-1-[2-methyl-6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 139557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).