methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate

C15H18ClF3N2O3S — CID 18209763

IUPACmethyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1ncc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H18ClF3N2O3S/c1-4-8(2)12(14(23)24-3)21-11(22)7-25-13-10(16)5-9(6-20-13)15(17,18)19/h5-6,8,12H,4,7H2,1-3H3,(H,21,22)
InChIKeyMDQYUOKEOIXFPD-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.55
Rot. Bonds7

About methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 18209763) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID18209763
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Namemethyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1ncc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C15H18ClF3N2O3S/c1-4-8(2)12(14(23)24-3)21-11(22)7-25-13-10(16)5-9(6-20-13)15(17,18)19/h5-6,8,12H,4,7H2,1-3H3,(H,21,22)
InChIKeyMDQYUOKEOIXFPD-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 18209763) is methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1ncc(C(F)(F)F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is MDQYUOKEOIXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3S/c1-4-8(2)12(14(23)24-3)21-11(22)7-25-13-10(16)5-9(6-20-13)15(17,18)19/h5-6,8,12H,4,7H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 398.83 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18209763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).