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

C26H23F3N2O3 — CID 11762419

IUPACmethyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyJKHYOWBRQRJSTQ-NRFANRHFSA-N
MW468.48 g/mol
LogP5.76
Rot. Bonds4

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

methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 11762419) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID11762419
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Namemethyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1
InChIKeyJKHYOWBRQRJSTQ-NRFANRHFSA-N
XLogP5.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 11762419) is methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is JKHYOWBRQRJSTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1.
What are the key properties of methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 468.48 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 11762419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).