N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide

C11H16F3N3O2 — CID 87444079

IUPACN-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide
SMILESO=C(NC(F)(F)F)C1CCOCC#CCNCCN1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)17-10(18)9-3-8-19-7-2-1-4-15-5-6-16-9/h9,15-16H,3-8H2,(H,17,18)
InChIKeyUUYWNEMBSIGFKI-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.41
Rot. Bonds1

About N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide

N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide (PubChem CID 87444079) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide
PubChem CID87444079
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC NameN-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide
SMILESO=C(NC(F)(F)F)C1CCOCC#CCNCCN1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)17-10(18)9-3-8-19-7-2-1-4-15-5-6-16-9/h9,15-16H,3-8H2,(H,17,18)
InChIKeyUUYWNEMBSIGFKI-UHFFFAOYSA-N
XLogP-0.41
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide?
The IUPAC name of N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide (CID 87444079) is N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide is O=C(NC(F)(F)F)C1CCOCC#CCNCCN1.
What is the InChIKey of N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide?
The InChIKey is UUYWNEMBSIGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c12-11(13,14)17-10(18)9-3-8-19-7-2-1-4-15-5-6-16-9/h9,15-16H,3-8H2,(H,17,18).
What are the key properties of N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide?
N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide has a molecular weight of 279.26 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-1-oxa-5,8-diazacyclododec-10-yne-4-carboxamide is sourced from PubChem (CID 87444079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).