3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol

C23H22Cl2F2N2OS — CID 23114783

IUPAC3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1
InChIInChI=1S/C23H22Cl2F2N2OS/c1-23(2,13-30)12-29-21-10-17(19(25)11-28-21)22(18-9-15(26)5-8-20(18)27)31-16-6-3-14(24)4-7-16/h3-11,22,30H,12-13H2,1-2H3,(H,28,29)
InChIKeyOIICKTGNCXRZQW-UHFFFAOYSA-N
MW483.41 g/mol
LogP6.98
Rot. Bonds8

About 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol

3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 23114783) has the molecular formula C23H22Cl2F2N2OS and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
PubChem CID23114783
Molecular FormulaC23H22Cl2F2N2OS
Molecular Weight483.41 g/mol
Exact Mass482.08
IUPAC Name3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1
InChIInChI=1S/C23H22Cl2F2N2OS/c1-23(2,13-30)12-29-21-10-17(19(25)11-28-21)22(18-9-15(26)5-8-20(18)27)31-16-6-3-14(24)4-7-16/h3-11,22,30H,12-13H2,1-2H3,(H,28,29)
InChIKeyOIICKTGNCXRZQW-UHFFFAOYSA-N
XLogP6.98
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol (CID 23114783) is 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1.
What is the InChIKey of 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is OIICKTGNCXRZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2OS/c1-23(2,13-30)12-29-21-10-17(19(25)11-28-21)22(18-9-15(26)5-8-20(18)27)31-16-6-3-14(24)4-7-16/h3-11,22,30H,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 483.41 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 23114783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).