N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

C15H29F3N2O3S — CID 138460815

IUPACN-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)(S)NCC(F)(F)COCC(F)CNC(=O)COC(C)(C)C
InChIInChI=1S/C15H29F3N2O3S/c1-13(2,3)23-8-12(21)19-6-11(16)7-22-10-15(17,18)9-20-14(4,5)24/h11,20,24H,6-10H2,1-5H3,(H,19,21)
InChIKeyXHCASSKRGORRGL-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.16
Rot. Bonds11

About N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (PubChem CID 138460815) has the molecular formula C15H29F3N2O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
PubChem CID138460815
Molecular FormulaC15H29F3N2O3S
Molecular Weight374.47 g/mol
Exact Mass374.19
IUPAC NameN-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)(S)NCC(F)(F)COCC(F)CNC(=O)COC(C)(C)C
InChIInChI=1S/C15H29F3N2O3S/c1-13(2,3)23-8-12(21)19-6-11(16)7-22-10-15(17,18)9-20-14(4,5)24/h11,20,24H,6-10H2,1-5H3,(H,19,21)
InChIKeyXHCASSKRGORRGL-UHFFFAOYSA-N
XLogP2.16
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?
The IUPAC name of N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (CID 138460815) is N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.
What is the SMILES notation for N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?
The canonical SMILES for N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is CC(C)(S)NCC(F)(F)COCC(F)CNC(=O)COC(C)(C)C.
What is the InChIKey of N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?
The InChIKey is XHCASSKRGORRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O3S/c1-13(2,3)23-8-12(21)19-6-11(16)7-22-10-15(17,18)9-20-14(4,5)24/h11,20,24H,6-10H2,1-5H3,(H,19,21).
What are the key properties of N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?
N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide has a molecular weight of 374.47 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2-difluoro-3-(2-sulfanylpropan-2-ylamino)propoxy]-2-fluoropropyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is sourced from PubChem (CID 138460815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).