N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide

C12H19F3N4O2 — CID 50953572

IUPACN-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide
SMILESCC(=O)NC(C1=CCCN(CCNC(N)=O)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-8(20)18-10(12(13,14)15)9-3-2-5-19(7-9)6-4-17-11(16)21/h3,10H,2,4-7H2,1H3,(H,18,20)(H3,16,17,21)
InChIKeyUDPBQANENPVKHG-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.35
Rot. Bonds5

About N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide

N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide (PubChem CID 50953572) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide
PubChem CID50953572
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC NameN-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide
SMILESCC(=O)NC(C1=CCCN(CCNC(N)=O)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-8(20)18-10(12(13,14)15)9-3-2-5-19(7-9)6-4-17-11(16)21/h3,10H,2,4-7H2,1H3,(H,18,20)(H3,16,17,21)
InChIKeyUDPBQANENPVKHG-UHFFFAOYSA-N
XLogP0.35
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930315
2-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113591633
3-(ethylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591640
N-(3-aminopropyl)-N-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 114489689
3-(propan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489769
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489836
2-(propylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489901
2-(methylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489902
2-(butan-2-ylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489927
2-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772215
N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 146084432

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide?
The IUPAC name of N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide (CID 50953572) is N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide.
What is the SMILES notation for N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide?
The canonical SMILES for N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide is CC(=O)NC(C1=CCCN(CCNC(N)=O)C1)C(F)(F)F.
What is the InChIKey of N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide?
The InChIKey is UDPBQANENPVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-8(20)18-10(12(13,14)15)9-3-2-5-19(7-9)6-4-17-11(16)21/h3,10H,2,4-7H2,1H3,(H,18,20)(H3,16,17,21).
What are the key properties of N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide?
N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide has a molecular weight of 308.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-5-yl]-2,2,2-trifluoroethyl]acetamide is sourced from PubChem (CID 50953572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).