N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide

C13H18F3N5O — CID 51084899

IUPACN-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCCNc1ncccn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-3-1-8-21(9-10)12(22)20-7-6-19-11-17-4-2-5-18-11/h2,4-5,10H,1,3,6-9H2,(H,20,22)(H,17,18,19)
InChIKeyNSNSJDUIYUJNCG-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.87
Rot. Bonds4

About N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide

N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 51084899) has the molecular formula C13H18F3N5O and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID51084899
Molecular FormulaC13H18F3N5O
Molecular Weight317.31 g/mol
Exact Mass317.15
IUPAC NameN-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCCNc1ncccn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-3-1-8-21(9-10)12(22)20-7-6-19-11-17-4-2-5-18-11/h2,4-5,10H,1,3,6-9H2,(H,20,22)(H,17,18,19)
InChIKeyNSNSJDUIYUJNCG-UHFFFAOYSA-N
XLogP1.87
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide (CID 51084899) is N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide is O=C(NCCNc1ncccn1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is NSNSJDUIYUJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)10-3-1-8-21(9-10)12(22)20-7-6-19-11-17-4-2-5-18-11/h2,4-5,10H,1,3,6-9H2,(H,20,22)(H,17,18,19).
What are the key properties of N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 51084899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).