methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

C28H27F3N2O3 — CID 10973085

IUPACmethyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C28H27F3N2O3/c1-16-10-17(2)25(19-4-7-22(8-5-19)28(29,30)31)24(11-16)26(34)33-23-9-6-20-12-18(13-21(20)14-23)15-32-27(35)36-3/h4-11,14,18H,12-13,15H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyQWPNUQHQVLSBQS-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.31
Rot. Bonds5

About methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (PubChem CID 10973085) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
PubChem CID10973085
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Namemethyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C28H27F3N2O3/c1-16-10-17(2)25(19-4-7-22(8-5-19)28(29,30)31)24(11-16)26(34)33-23-9-6-20-12-18(13-21(20)14-23)15-32-27(35)36-3/h4-11,14,18H,12-13,15H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyQWPNUQHQVLSBQS-UHFFFAOYSA-N
XLogP6.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate with MolForge

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Related Compounds

Dutasteride
CID 6918296
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
(r)-6-Methyl-4'-trifluoromethylbiphenyl-2-carboxylic acid (2-methoxycarbonylaminoindan-5-yl)-amide
CID 9869236
Pharmakon1600-01505386
CID 9914880
{5-[(6-Methyl-4''-trifluoromethyl-biphenyl-2-carbonyl)-amino]-indan-2-yl}-carbamic acid methyl ester
CID 11762419
CID 44338440
CID 44338440
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
CID 5329903
(9aR,11aS)-9a,11a-dimethyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 9981699
(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 44274932
(9aR,11aS)-9a,11a-dimethyl-7-oxo-N-[3-(trifluoromethyl)phenyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 44338152
(9aR,11aS)-9a,11a-dimethyl-7-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 44338193

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (CID 10973085) is methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is COC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The InChIKey is QWPNUQHQVLSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-16-10-17(2)25(19-4-7-22(8-5-19)28(29,30)31)24(11-16)26(34)33-23-9-6-20-12-18(13-21(20)14-23)15-32-27(35)36-3/h4-11,14,18H,12-13,15H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate has a molecular weight of 496.53 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is sourced from PubChem (CID 10973085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).