CID 173350460

C31H29ClF6N2O7 — CID 173350460

IUPAC—
SMILESCOC(=O)c1ccccc1C1c2cc3c(cc2Oc2cc4c(cc21)CCCN4CC(F)(F)F)N(CC(F)(F)F)CCC3.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C31H28F6N2O3.ClHO4/c1-41-29(40)21-9-3-2-8-20(21)28-22-12-18-6-4-10-38(16-30(32,33)34)24(18)14-26(22)42-27-15-25-19(13-23(27)28)7-5-11-39(25)17-31(35,36)37;2-1(3,4)5/h2-3,8-9,12-15,28H,4-7,10-11,16-17H2,1H3;(H,2,3,4,5)
InChIKeyXYNAYMTWFPUBMT-UHFFFAOYSA-N
MW691.02 g/mol
LogP3.26
Rot. Bonds4

About CID 173350460

CID 173350460 (PubChem CID 173350460) has the molecular formula C31H29ClF6N2O7 and a molecular weight of 691.02 g/mol.

Molecular Properties

Compound NameCID 173350460
PubChem CID173350460
Molecular FormulaC31H29ClF6N2O7
Molecular Weight691.02 g/mol
Exact Mass690.16
IUPAC Name—
SMILESCOC(=O)c1ccccc1C1c2cc3c(cc2Oc2cc4c(cc21)CCCN4CC(F)(F)F)N(CC(F)(F)F)CCC3.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C31H28F6N2O3.ClHO4/c1-41-29(40)21-9-3-2-8-20(21)28-22-12-18-6-4-10-38(16-30(32,33)34)24(18)14-26(22)42-27-15-25-19(13-23(27)28)7-5-11-39(25)17-31(35,36)37;2-1(3,4)5/h2-3,8-9,12-15,28H,4-7,10-11,16-17H2,1H3;(H,2,3,4,5)
InChIKeyXYNAYMTWFPUBMT-UHFFFAOYSA-N
XLogP3.26
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.02
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173350460?
The IUPAC name of CID 173350460 (CID 173350460) is not available.
What is the SMILES notation for CID 173350460?
The canonical SMILES for CID 173350460 is COC(=O)c1ccccc1C1c2cc3c(cc2Oc2cc4c(cc21)CCCN4CC(F)(F)F)N(CC(F)(F)F)CCC3.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173350460?
The InChIKey is XYNAYMTWFPUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O3.ClHO4/c1-41-29(40)21-9-3-2-8-20(21)28-22-12-18-6-4-10-38(16-30(32,33)34)24(18)14-26(22)42-27-15-25-19(13-23(27)28)7-5-11-39(25)17-31(35,36)37;2-1(3,4)5/h2-3,8-9,12-15,28H,4-7,10-11,16-17H2,1H3;(H,2,3,4,5).
What are the key properties of CID 173350460?
CID 173350460 has a molecular weight of 691.02 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173350460 is sourced from PubChem (CID 173350460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).