tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate

C24H29F3N4O4 — CID 86695524

IUPACtert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)nn1
InChIInChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(33)28-13-16-10-11-17(30-29-16)14-6-8-15(9-7-14)19-18(12-25)31(21(32)20(26)27)24(4,5)34-19/h6-11,18-20H,12-13H2,1-5H3,(H,28,33)/t18-,19-/m1/s1
InChIKeyXPCCDPBZBOLRAT-RTBURBONSA-N
MW494.51 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate

tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate (PubChem CID 86695524) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate
PubChem CID86695524
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Nametert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)nn1
InChIInChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(33)28-13-16-10-11-17(30-29-16)14-6-8-15(9-7-14)19-18(12-25)31(21(32)20(26)27)24(4,5)34-19/h6-11,18-20H,12-13H2,1-5H3,(H,28,33)/t18-,19-/m1/s1
InChIKeyXPCCDPBZBOLRAT-RTBURBONSA-N
XLogP4.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate (CID 86695524) is tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)nn1.
What is the InChIKey of tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate?
The InChIKey is XPCCDPBZBOLRAT-RTBURBONSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-23(2,3)35-22(33)28-13-16-10-11-17(30-29-16)14-6-8-15(9-7-14)19-18(12-25)31(21(32)20(26)27)24(4,5)34-19/h6-11,18-20H,12-13H2,1-5H3,(H,28,33)/t18-,19-/m1/s1.
What are the key properties of tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate?
tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate has a molecular weight of 494.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]pyridazin-3-yl]methyl]carbamate is sourced from PubChem (CID 86695524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).