N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide

C14H21F3N2O2 — CID 126813854

IUPACN-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
SMILESO=C1CCCCC(C(=O)N(CCC(F)(F)F)CC2CC2)N1
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20)
InChIKeyXOXNNOKTUIHTKD-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.24
Rot. Bonds5

About N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide

N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide (PubChem CID 126813854) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
PubChem CID126813854
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC NameN-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide
SMILESO=C1CCCCC(C(=O)N(CCC(F)(F)F)CC2CC2)N1
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20)
InChIKeyXOXNNOKTUIHTKD-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide (CID 126813854) is N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide is O=C1CCCCC(C(=O)N(CCC(F)(F)F)CC2CC2)N1.
What is the InChIKey of N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
The InChIKey is XOXNNOKTUIHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c15-14(16,17)7-8-19(9-10-5-6-10)13(21)11-3-1-2-4-12(20)18-11/h10-11H,1-9H2,(H,18,20).
What are the key properties of N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide?
N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-oxo-N-(3,3,3-trifluoropropyl)azepane-2-carboxamide is sourced from PubChem (CID 126813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).