3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

C16H17F3N4O — CID 47054884

IUPAC3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCNc1ncccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O/c1-11(12-3-5-13(6-4-12)16(17,18)19)23-14(24)7-10-22-15-20-8-2-9-21-15/h2-6,8-9,11H,7,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPVCMIWBCPYTDDL-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.17
Rot. Bonds6

About 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 47054884) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID47054884
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCNc1ncccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O/c1-11(12-3-5-13(6-4-12)16(17,18)19)23-14(24)7-10-22-15-20-8-2-9-21-15/h2-6,8-9,11H,7,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPVCMIWBCPYTDDL-UHFFFAOYSA-N
XLogP3.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 94448615
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55787245
N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55838629
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
4-pyrazol-1-yl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94345249
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
N-[3-oxo-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propyl]furan-3-carboxamide
CID 46431327
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55959044
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (CID 47054884) is 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is CC(NC(=O)CCNc1ncccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is PVCMIWBCPYTDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-11(12-3-5-13(6-4-12)16(17,18)19)23-14(24)7-10-22-15-20-8-2-9-21-15/h2-6,8-9,11H,7,10H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 338.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 47054884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).