ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate

C28H35F9N2O4 — CID 143203116

IUPACethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate
SMILESCC.CCOCO.COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1c2cc(C(F)(F)F)ccc2N(C)C1C
InChIInChI=1S/C23H21F9N2O2.C3H8O2.C2H6/c1-12-18(17-9-14(21(24,25)26)4-5-19(17)33(12)2)11-34(20(35)36-3)10-13-6-15(22(27,28)29)8-16(7-13)23(30,31)32;1-2-5-3-4;1-2/h4-9,12,18H,10-11H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyHRRSUADILMZVFE-UHFFFAOYSA-N
MW634.58 g/mol
LogP7.93
Rot. Bonds6

About ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate

ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate (PubChem CID 143203116) has the molecular formula C28H35F9N2O4 and a molecular weight of 634.58 g/mol. Its IUPAC name is ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate
PubChem CID143203116
Molecular FormulaC28H35F9N2O4
Molecular Weight634.58 g/mol
Exact Mass634.25
IUPAC Nameethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate
SMILESCC.CCOCO.COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1c2cc(C(F)(F)F)ccc2N(C)C1C
InChIInChI=1S/C23H21F9N2O2.C3H8O2.C2H6/c1-12-18(17-9-14(21(24,25)26)4-5-19(17)33(12)2)11-34(20(35)36-3)10-13-6-15(22(27,28)29)8-16(7-13)23(30,31)32;1-2-5-3-4;1-2/h4-9,12,18H,10-11H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyHRRSUADILMZVFE-UHFFFAOYSA-N
XLogP7.93
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 90885645
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87839692
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 139417310
2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11758507
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16755693
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87265030
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11505058
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10211106
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 21132547
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449

Frequently Asked Questions

What is the IUPAC name of ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate?
The IUPAC name of ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate (CID 143203116) is ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate.
What is the SMILES notation for ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate?
The canonical SMILES for ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate is CC.CCOCO.COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1c2cc(C(F)(F)F)ccc2N(C)C1C.
What is the InChIKey of ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate?
The InChIKey is HRRSUADILMZVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F9N2O2.C3H8O2.C2H6/c1-12-18(17-9-14(21(24,25)26)4-5-19(17)33(12)2)11-34(20(35)36-3)10-13-6-15(22(27,28)29)8-16(7-13)23(30,31)32;1-2-5-3-4;1-2/h4-9,12,18H,10-11H2,1-3H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate?
ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate has a molecular weight of 634.58 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethoxymethanol;methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]methyl]carbamate is sourced from PubChem (CID 143203116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).