[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid

C17H16F4N4O3 — CID 139557461

IUPAC[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1
InChIInChI=1S/C17H16F4N4O3/c18-12-7-10(1-2-14(12)28-17(19,20)21)13-8-15(23-9-22-13)25-5-3-11(4-6-25)24-16(26)27/h1-2,7-9,11,24H,3-6H2,(H,26,27)
InChIKeyUFCXNOOFTAJUSA-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.42
Rot. Bonds4

About [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid

[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid (PubChem CID 139557461) has the molecular formula C17H16F4N4O3 and a molecular weight of 400.33 g/mol. Its IUPAC name is [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
PubChem CID139557461
Molecular FormulaC17H16F4N4O3
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Name[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1
InChIInChI=1S/C17H16F4N4O3/c18-12-7-10(1-2-14(12)28-17(19,20)21)13-8-15(23-9-22-13)25-5-3-11(4-6-25)24-16(26)27/h1-2,7-9,11,24H,3-6H2,(H,26,27)
InChIKeyUFCXNOOFTAJUSA-UHFFFAOYSA-N
XLogP3.42
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557401
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-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557424
N-[1-[2-cyano-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557350
N-[1-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557346
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
N-cyclopropyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53005520
2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
CID 162557499
1-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-3-phenylurea
CID 171350703
N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 158162102
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 [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid (CID 139557461) is [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1.
What is the InChIKey of [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The InChIKey is UFCXNOOFTAJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O3/c18-12-7-10(1-2-14(12)28-17(19,20)21)13-8-15(23-9-22-13)25-5-3-11(4-6-25)24-16(26)27/h1-2,7-9,11,24H,3-6H2,(H,26,27).
What are the key properties of [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid has a molecular weight of 400.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 139557461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).