N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4 — CID 154924322

IUPACN-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCNc1cccnc1)C1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c18-14(13-6-1-2-10-19-13)17-9-4-8-16-12-5-3-7-15-11-12;3-2(4,5)1(6)7/h3,5,7,11,13,16H,1-2,4,6,8-10H2,(H,17,18);(H,6,7)
InChIKeyKPJINOOSKNMNJF-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.20
Rot. Bonds6

About N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154924322) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154924322
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC NameN-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCNc1cccnc1)C1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c18-14(13-6-1-2-10-19-13)17-9-4-8-16-12-5-3-7-15-11-12;3-2(4,5)1(6)7/h3,5,7,11,13,16H,1-2,4,6,8-10H2,(H,17,18);(H,6,7)
InChIKeyKPJINOOSKNMNJF-UHFFFAOYSA-N
XLogP2.20
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropoxy-N-[2-(pyridin-3-ylamino)ethyl]propanamide
CID 74245881
N-[3-(pyridin-3-ylamino)propyl]tetrahydrofuran-2-carboxamide
CID 91761076
N-[2-oxo-2-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 118744061
Oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744336
9-(2-Cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744869
[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl] carbamate
CID 70001270
[5-(5-Aminopyridin-2-yl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl] carbamate
CID 70001273
2-Cyclohexyloxy-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]ethanone
CID 70821834
2-Cyclohexyloxy-1-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 70821835
2-Cyclohexyloxy-1-[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 70821879
[(3S)-3-amino-2-oxo-1-pyridin-3-ylazepan-3-yl] 2,2,2-trifluoroacetate
CID 140628151
(2R,5S)-5-amino-N-[[5-(trifluoromethyl)pyridin-2-yl]methyl]oxane-2-carboxamide
CID 142586742

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154924322) is N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCNc1cccnc1)C1CCCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPJINOOSKNMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C2HF3O2/c18-14(13-6-1-2-10-19-13)17-9-4-8-16-12-5-3-7-15-11-12;3-2(4,5)1(6)7/h3,5,7,11,13,16H,1-2,4,6,8-10H2,(H,17,18);(H,6,7).
What are the key properties of N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 377.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-3-ylamino)propyl]oxane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).