butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde

C31H47F3N2O2S — CID 143445710

IUPACbutane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde
SMILESCC.CCCC.CCCCCN(CCNSc1cccc2c1CC(C=O)C2)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H31F3N2O2S.C4H10.C2H6/c1-2-3-4-13-30(17-19-8-10-22(11-9-19)32-25(26,27)28)14-12-29-33-24-7-5-6-21-15-20(18-31)16-23(21)24;1-3-4-2;1-2/h5-11,18,20,29H,2-4,12-17H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyWCLFAFTVOUDHKX-UHFFFAOYSA-N
MW568.79 g/mol
LogP8.62
Rot. Bonds14

About butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde

butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde (PubChem CID 143445710) has the molecular formula C31H47F3N2O2S and a molecular weight of 568.79 g/mol. Its IUPAC name is butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde.

Molecular Properties

Compound Namebutane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde
PubChem CID143445710
Molecular FormulaC31H47F3N2O2S
Molecular Weight568.79 g/mol
Exact Mass568.33
IUPAC Namebutane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde
SMILESCC.CCCC.CCCCCN(CCNSc1cccc2c1CC(C=O)C2)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H31F3N2O2S.C4H10.C2H6/c1-2-3-4-13-30(17-19-8-10-22(11-9-19)32-25(26,27)28)14-12-29-33-24-7-5-6-21-15-20(18-31)16-23(21)24;1-3-4-2;1-2/h5-11,18,20,29H,2-4,12-17H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyWCLFAFTVOUDHKX-UHFFFAOYSA-N
XLogP8.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde?
The IUPAC name of butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde (CID 143445710) is butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde.
What is the SMILES notation for butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde?
The canonical SMILES for butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde is CC.CCCC.CCCCCN(CCNSc1cccc2c1CC(C=O)C2)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde?
The InChIKey is WCLFAFTVOUDHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2S.C4H10.C2H6/c1-2-3-4-13-30(17-19-8-10-22(11-9-19)32-25(26,27)28)14-12-29-33-24-7-5-6-21-15-20(18-31)16-23(21)24;1-3-4-2;1-2/h5-11,18,20,29H,2-4,12-17H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde?
butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde has a molecular weight of 568.79 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde is sourced from PubChem (CID 143445710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).