difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium

C26H43F3N3O3S+ — CID 145467512

IUPACdifluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium
SMILESC/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NN(CC)C[C@H](CF)[C@H](OC)c1ccc([SH+]C(F)F)cc1
InChIInChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/p+1/b21-6-/t18-,20+,22+,24-,25-/m1/s1
InChIKeyXROSCFGGGBQCRP-SMGONMIWSA-O
MW534.71 g/mol
LogP4.29
Rot. Bonds15

About difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium

difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium (PubChem CID 145467512) has the molecular formula C26H43F3N3O3S+ and a molecular weight of 534.71 g/mol. Its IUPAC name is difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium.

Molecular Properties

Compound Namedifluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium
PubChem CID145467512
Molecular FormulaC26H43F3N3O3S+
Molecular Weight534.71 g/mol
Exact Mass534.30
IUPAC Namedifluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium
SMILESC/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NN(CC)C[C@H](CF)[C@H](OC)c1ccc([SH+]C(F)F)cc1
InChIInChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/p+1/b21-6-/t18-,20+,22+,24-,25-/m1/s1
InChIKeyXROSCFGGGBQCRP-SMGONMIWSA-O
XLogP4.29
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium?
The IUPAC name of difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium (CID 145467512) is difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium.
What is the SMILES notation for difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium?
The canonical SMILES for difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium is C/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NN(CC)C[C@H](CF)[C@H](OC)c1ccc([SH+]C(F)F)cc1.
What is the InChIKey of difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium?
The InChIKey is XROSCFGGGBQCRP-SMGONMIWSA-O. The full InChI is InChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/p+1/b21-6-/t18-,20+,22+,24-,25-/m1/s1.
What are the key properties of difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium?
difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium has a molecular weight of 534.71 g/mol, XLogP of 4.29, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-[4-[(1S,2S)-2-[[ethyl-[[(Z)-5-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]pent-2-en-3-yl]amino]amino]methyl]-3-fluoro-1-methoxypropyl]phenyl]sulfanium is sourced from PubChem (CID 145467512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).