N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C18H17F5N4O — CID 91892463

IUPACN-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H17F5N4O/c19-13-5-11(6-14(20)7-13)9-24-17(28)12-1-3-27(4-2-12)16-8-15(18(21,22)23)25-10-26-16/h5-8,10,12H,1-4,9H2,(H,24,28)
InChIKeyADUJYWHEARAAFZ-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.31
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892463) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892463
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H17F5N4O/c19-13-5-11(6-14(20)7-13)9-24-17(28)12-1-3-27(4-2-12)16-8-15(18(21,22)23)25-10-26-16/h5-8,10,12H,1-4,9H2,(H,24,28)
InChIKeyADUJYWHEARAAFZ-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892463) is N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(NCc1cc(F)cc(F)c1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ADUJYWHEARAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O/c19-13-5-11(6-14(20)7-13)9-24-17(28)12-1-3-27(4-2-12)16-8-15(18(21,22)23)25-10-26-16/h5-8,10,12H,1-4,9H2,(H,24,28).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).