1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol

C24H17ClF3NO3S — CID 11306423

IUPAC1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17ClF3NO3S/c25-18-6-7-21(32-14-15-4-2-1-3-5-15)20(11-18)19-8-9-33-22(19)16-10-17(13-29-12-16)23(30,31)24(26,27)28/h1-13,30-31H,14H2
InChIKeyJCCQFQOPADDTRS-UHFFFAOYSA-N
MW491.92 g/mol
LogP6.41
Rot. Bonds6

About 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol

1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol (PubChem CID 11306423) has the molecular formula C24H17ClF3NO3S and a molecular weight of 491.92 g/mol. Its IUPAC name is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol
PubChem CID11306423
Molecular FormulaC24H17ClF3NO3S
Molecular Weight491.92 g/mol
Exact Mass491.06
IUPAC Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17ClF3NO3S/c25-18-6-7-21(32-14-15-4-2-1-3-5-15)20(11-18)19-8-9-33-22(19)16-10-17(13-29-12-16)23(30,31)24(26,27)28/h1-13,30-31H,14H2
InChIKeyJCCQFQOPADDTRS-UHFFFAOYSA-N
XLogP6.41
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol (CID 11306423) is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol is OC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is JCCQFQOPADDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO3S/c25-18-6-7-21(32-14-15-4-2-1-3-5-15)20(11-18)19-8-9-33-22(19)16-10-17(13-29-12-16)23(30,31)24(26,27)28/h1-13,30-31H,14H2.
What are the key properties of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol?
1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 491.92 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 11306423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).