1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride

C24H18Cl2F3NO2S — CID 10207798

IUPAC1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride
SMILESCl.OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17ClF3NO2S.ClH/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28;/h1-13,23,30H,14H2;1H
InChIKeyDQGULKNGRRQIIF-UHFFFAOYSA-N
MW512.38 g/mol
LogP7.73
Rot. Bonds6

About 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride

1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride (PubChem CID 10207798) has the molecular formula C24H18Cl2F3NO2S and a molecular weight of 512.38 g/mol. Its IUPAC name is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride
PubChem CID10207798
Molecular FormulaC24H18Cl2F3NO2S
Molecular Weight512.38 g/mol
Exact Mass511.04
IUPAC Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride
SMILESCl.OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17ClF3NO2S.ClH/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28;/h1-13,23,30H,14H2;1H
InChIKeyDQGULKNGRRQIIF-UHFFFAOYSA-N
XLogP7.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride with MolForge

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Related Compounds

MF266-1
CID 11306423
5-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-nicotinic acid
CID 9953978
1-{5-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-pyridin-3-yl}-2,2,2-trifluoro-ethanol
CID 10207799
2-{5-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-pyridin-3-yl}-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 44392477
{5-[3-(2-Benzyloxy-5-chloro-phenyl)-thiophen-2-yl]-pyridin-3-yl}-hydroxy-acetonitrile
CID 44392512
2-[3-[(2-Chloro-3-pyridinyl)-thiophen-2-ylmethoxy]prop-1-ynyl]phenol
CID 76317984
1-[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 961252
1-(5-{3-[5-Chloro-2-(phenylmethoxy)phenyl](2-thienyl)}(3-pyridyl))-2,2,2-trifluoroethan-1-one
CID 10116312
4-(5-Chloro-2,3-dihydrobenzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-thieno[3,2-c]pyridin-2-ylmethylpentan-2-ol
CID 11496230
1-[5-[3-(5-Chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol
CID 18718061
[2-[(4-Chlorophenoxy)methyl]-4-(2,4-difluorophenyl)thiophen-3-yl]-pyridin-3-ylmethanol
CID 58463394
3-(3-Chlorophenyl)-2-(difluoromethoxy)-5-[(3,5-dimethylthiophen-2-yl)methyl]pyridine
CID 90440716

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride?
The IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride (CID 10207798) is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride.
What is the SMILES notation for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride?
The canonical SMILES for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride is Cl.OC(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-trifluoroethanol;hydrochloride?
The InChIKey is DQGULKNGRRQIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO2S.ClH/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28;/h1-13,23,30H,14H2;1H.
What are the key properties of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride?
1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol;hydrochloride has a molecular weight of 512.38 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-trifluoroethanol;hydrochloride is sourced from PubChem (CID 10207798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).