(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide

C22H16ClF3N2O3S — CID 2100142

IUPAC(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl)oc1ccccc12
InChIInChI=1S/C22H16ClF3N2O3S/c1-11(32-21-15(23)7-12(10-27-21)22(24,25)26)20(29)28-16-9-18-14(8-19(16)30-2)13-5-3-4-6-17(13)31-18/h3-11H,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyLYXRAOIVLQIEJP-LLVKDONJSA-N
MW480.90 g/mol
LogP6.78
Rot. Bonds5

About (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide

(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide (PubChem CID 2100142) has the molecular formula C22H16ClF3N2O3S and a molecular weight of 480.90 g/mol. Its IUPAC name is (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
PubChem CID2100142
Molecular FormulaC22H16ClF3N2O3S
Molecular Weight480.90 g/mol
Exact Mass480.05
IUPAC Name(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl)oc1ccccc12
InChIInChI=1S/C22H16ClF3N2O3S/c1-11(32-21-15(23)7-12(10-27-21)22(24,25)26)20(29)28-16-9-18-14(8-19(16)30-2)13-5-3-4-6-17(13)31-18/h3-11H,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyLYXRAOIVLQIEJP-LLVKDONJSA-N
XLogP6.78
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-fluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7484407
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 4856563
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7737162
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2470642
N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4010051
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7474363
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7365406
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 3487570
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 4802218
N-(2-methoxydibenzofuran-3-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4518589
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
N-(2-methoxydibenzofuran-3-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylpropanamide
CID 3926182

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The IUPAC name of (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide (CID 2100142) is (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The canonical SMILES for (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide is COc1cc2c(cc1NC(=O)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl)oc1ccccc12.
What is the InChIKey of (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The InChIKey is LYXRAOIVLQIEJP-LLVKDONJSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3S/c1-11(32-21-15(23)7-12(10-27-21)22(24,25)26)20(29)28-16-9-18-14(8-19(16)30-2)13-5-3-4-6-17(13)31-18/h3-11H,1-2H3,(H,28,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide has a molecular weight of 480.90 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide is sourced from PubChem (CID 2100142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).