9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C17H24F3N5O — CID 120990410

IUPAC9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCNc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H24F3N5O/c18-17(19,20)13-4-5-23-16(25-13)24-7-6-22-15(26)12-8-10-2-1-3-11(9-12)14(10)21/h4-5,10-12,14H,1-3,6-9,21H2,(H,22,26)(H,23,24,25)
InChIKeyRBVBLRQHBCWJKK-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.18
Rot. Bonds5

About 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120990410) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120990410
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCNc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H24F3N5O/c18-17(19,20)13-4-5-23-16(25-13)24-7-6-22-15(26)12-8-10-2-1-3-11(9-12)14(10)21/h4-5,10-12,14H,1-3,6-9,21H2,(H,22,26)(H,23,24,25)
InChIKeyRBVBLRQHBCWJKK-UHFFFAOYSA-N
XLogP2.18
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120990410) is 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NCCNc1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is RBVBLRQHBCWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O/c18-17(19,20)13-4-5-23-16(25-13)24-7-6-22-15(26)12-8-10-2-1-3-11(9-12)14(10)21/h4-5,10-12,14H,1-3,6-9,21H2,(H,22,26)(H,23,24,25).
What are the key properties of 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120990410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).