2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H31F3IN5O — CID 109378106

IUPAC2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1)C(F)(F)F.I
InChIInChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-12-15(26)23(2)3)22-14-6-4-5-7-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H
InChIKeyCBDQJYQGMPMHAP-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.15
Rot. Bonds4

About 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109378106) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109378106
Molecular FormulaC17H31F3IN5O
Molecular Weight505.37 g/mol
Exact Mass505.15
IUPAC Name2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1)C(F)(F)F.I
InChIInChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-12-15(26)23(2)3)22-14-6-4-5-7-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H
InChIKeyCBDQJYQGMPMHAP-UHFFFAOYSA-N
XLogP2.15
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109378106) is 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1)C(F)(F)F.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CBDQJYQGMPMHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-12-15(26)23(2)3)22-14-6-4-5-7-14;/h13-14H,4-12H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109378106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).