(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine

C30H48F4N2O4Si2 — CID 10817825

IUPAC(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine
SMILESC[Si](C)(C)CCOCO[C@H]([C@@H](OCOCC[Si](C)(C)C)[C@H](N)Cc1ccc(F)c(F)c1)[C@H](N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C30H48F4N2O4Si2/c1-41(2,3)13-11-37-19-39-29(27(35)17-21-7-9-23(31)25(33)15-21)30(40-20-38-12-14-42(4,5)6)28(36)18-22-8-10-24(32)26(34)16-22/h7-10,15-16,27-30H,11-14,17-20,35-36H2,1-6H3/t27-,28-,29+,30+/m1/s1
InChIKeyDOPWQLCFJPKTIA-XAZDILKDSA-N
MW632.89 g/mol
LogP6.08
Rot. Bonds19

About (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine

(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine (PubChem CID 10817825) has the molecular formula C30H48F4N2O4Si2 and a molecular weight of 632.89 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine
PubChem CID10817825
Molecular FormulaC30H48F4N2O4Si2
Molecular Weight632.89 g/mol
Exact Mass632.31
IUPAC Name(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine
SMILESC[Si](C)(C)CCOCO[C@H]([C@@H](OCOCC[Si](C)(C)C)[C@H](N)Cc1ccc(F)c(F)c1)[C@H](N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C30H48F4N2O4Si2/c1-41(2,3)13-11-37-19-39-29(27(35)17-21-7-9-23(31)25(33)15-21)30(40-20-38-12-14-42(4,5)6)28(36)18-22-8-10-24(32)26(34)16-22/h7-10,15-16,27-30H,11-14,17-20,35-36H2,1-6H3/t27-,28-,29+,30+/m1/s1
InChIKeyDOPWQLCFJPKTIA-XAZDILKDSA-N
XLogP6.08
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59032202
(2R,4S)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59904109
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 10882368
(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10532364
(2R,3S,4S,5R)-1,6-bis(4-fluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine
CID 10698770
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10746471
3,3-Difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 22088964
(1S)-1-[(4R,5R)-5-[(1S)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 11035216
(2R,3S,4S,5R)-3,4-bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 12083902
3,4-Bis(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 22088967
(1R)-1-[7-[(1R)-1-amino-2-phenylethyl]-1,3,5-trioxepan-6-yl]-2-phenylethanamine
CID 53754095
1-[(4S,5S)-5-(1-amino-2-phenylethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
CID 53783564

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine (CID 10817825) is (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine is C[Si](C)(C)CCOCO[C@H]([C@@H](OCOCC[Si](C)(C)C)[C@H](N)Cc1ccc(F)c(F)c1)[C@H](N)Cc1ccc(F)c(F)c1.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The InChIKey is DOPWQLCFJPKTIA-XAZDILKDSA-N. The full InChI is InChI=1S/C30H48F4N2O4Si2/c1-41(2,3)13-11-37-19-39-29(27(35)17-21-7-9-23(31)25(33)15-21)30(40-20-38-12-14-42(4,5)6)28(36)18-22-8-10-24(32)26(34)16-22/h7-10,15-16,27-30H,11-14,17-20,35-36H2,1-6H3/t27-,28-,29+,30+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
(2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine has a molecular weight of 632.89 g/mol, XLogP of 6.08, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1,6-bis(3,4-difluorophenyl)-3,4-bis(2-trimethylsilylethoxymethoxy)hexane-2,5-diamine is sourced from PubChem (CID 10817825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).