N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

C17H23F3N4O — CID 119033601

IUPACN-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccnc(NCCNC2C3CCOC3C23CCCC3)n1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)12-3-7-22-15(24-12)23-9-8-21-13-11-4-10-25-14(11)16(13)5-1-2-6-16/h3,7,11,13-14,21H,1-2,4-6,8-10H2,(H,22,23,24)
InChIKeyQLHOJJKRPADIAJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.84
Rot. Bonds5

About N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 119033601) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID119033601
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC NameN-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccnc(NCCNC2C3CCOC3C23CCCC3)n1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)12-3-7-22-15(24-12)23-9-8-21-13-11-4-10-25-14(11)16(13)5-1-2-6-16/h3,7,11,13-14,21H,1-2,4-6,8-10H2,(H,22,23,24)
InChIKeyQLHOJJKRPADIAJ-UHFFFAOYSA-N
XLogP2.84
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 119033601) is N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is FC(F)(F)c1ccnc(NCCNC2C3CCOC3C23CCCC3)n1.
What is the InChIKey of N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is QLHOJJKRPADIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)12-3-7-22-15(24-12)23-9-8-21-13-11-4-10-25-14(11)16(13)5-1-2-6-16/h3,7,11,13-14,21H,1-2,4-6,8-10H2,(H,22,23,24).
What are the key properties of N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 356.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 119033601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).