CID 175027135

C17H27F3N5O4S- — CID 175027135

IUPAC—
SMILESCC1C(C(F)(F)F)N(c2cc(N3CCOCC3C)cc(=O)[nH]2)CCN1C.NS(=O)[O-]
InChIInChI=1S/C17H25F3N4O2.H3NO2S/c1-11-10-26-7-6-23(11)13-8-14(21-15(25)9-13)24-5-4-22(3)12(2)16(24)17(18,19)20;1-4(2)3/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,21,25);1H2,(H,2,3)/p-1
InChIKeyGWNLVNDJBZKOAB-UHFFFAOYSA-M
MW454.50 g/mol
LogP0.41
Rot. Bonds2

About CID 175027135

CID 175027135 (PubChem CID 175027135) has the molecular formula C17H27F3N5O4S- and a molecular weight of 454.50 g/mol.

Molecular Properties

Compound NameCID 175027135
PubChem CID175027135
Molecular FormulaC17H27F3N5O4S-
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name—
SMILESCC1C(C(F)(F)F)N(c2cc(N3CCOCC3C)cc(=O)[nH]2)CCN1C.NS(=O)[O-]
InChIInChI=1S/C17H25F3N4O2.H3NO2S/c1-11-10-26-7-6-23(11)13-8-14(21-15(25)9-13)24-5-4-22(3)12(2)16(24)17(18,19)20;1-4(2)3/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,21,25);1H2,(H,2,3)/p-1
InChIKeyGWNLVNDJBZKOAB-UHFFFAOYSA-M
XLogP0.41
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175027135?
The IUPAC name of CID 175027135 (CID 175027135) is not available.
What is the SMILES notation for CID 175027135?
The canonical SMILES for CID 175027135 is CC1C(C(F)(F)F)N(c2cc(N3CCOCC3C)cc(=O)[nH]2)CCN1C.NS(=O)[O-].
What is the InChIKey of CID 175027135?
The InChIKey is GWNLVNDJBZKOAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25F3N4O2.H3NO2S/c1-11-10-26-7-6-23(11)13-8-14(21-15(25)9-13)24-5-4-22(3)12(2)16(24)17(18,19)20;1-4(2)3/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,21,25);1H2,(H,2,3)/p-1.
What are the key properties of CID 175027135?
CID 175027135 has a molecular weight of 454.50 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175027135 is sourced from PubChem (CID 175027135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).