1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane

C25H31F5N2O3 — CID 168905180

IUPAC1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
SMILESCC.CCC#CN(c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1C(O)CO)C(F)F
InChIInChI=1S/C23H25F5N2O3.C2H6/c1-4-5-10-30(22(24)25)21-14(2)18(11-16(12-29-3)20(21)19(32)13-31)15-6-8-17(9-7-15)33-23(26,27)28;1-2/h6-9,11,19,22,29,31-32H,4,12-13H2,1-3H3;1-2H3
InChIKeyPPMAMHIELZCUQT-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.73
Rot. Bonds8

About 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane

1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane (PubChem CID 168905180) has the molecular formula C25H31F5N2O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane.

Molecular Properties

Compound Name1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
PubChem CID168905180
Molecular FormulaC25H31F5N2O3
Molecular Weight502.52 g/mol
Exact Mass502.23
IUPAC Name1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
SMILESCC.CCC#CN(c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1C(O)CO)C(F)F
InChIInChI=1S/C23H25F5N2O3.C2H6/c1-4-5-10-30(22(24)25)21-14(2)18(11-16(12-29-3)20(21)19(32)13-31)15-6-8-17(9-7-15)33-23(26,27)28;1-2/h6-9,11,19,22,29,31-32H,4,12-13H2,1-3H3;1-2H3
InChIKeyPPMAMHIELZCUQT-UHFFFAOYSA-N
XLogP5.73
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747

Frequently Asked Questions

What is the IUPAC name of 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane?
The IUPAC name of 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane (CID 168905180) is 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane.
What is the SMILES notation for 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane?
The canonical SMILES for 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane is CC.CCC#CN(c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1C(O)CO)C(F)F.
What is the InChIKey of 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane?
The InChIKey is PPMAMHIELZCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O3.C2H6/c1-4-5-10-30(22(24)25)21-14(2)18(11-16(12-29-3)20(21)19(32)13-31)15-6-8-17(9-7-15)33-23(26,27)28;1-2/h6-9,11,19,22,29,31-32H,4,12-13H2,1-3H3;1-2H3.
What are the key properties of 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane?
1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane has a molecular weight of 502.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane is sourced from PubChem (CID 168905180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).