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

C27H25F3N2O3 — CID 11049142

IUPACmethyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C27H25F3N2O3/c1-15-10-16(2)24(17-4-7-20(8-5-17)27(28,29)30)23(11-15)25(33)31-21-9-6-18-12-22(14-19(18)13-21)32-26(34)35-3/h4-11,13,22H,12,14H2,1-3H3,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyJXAAATVXBZVTFP-QFIPXVFZSA-N
MW482.50 g/mol
LogP6.06
Rot. Bonds4

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

methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 11049142) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID11049142
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Namemethyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C27H25F3N2O3/c1-15-10-16(2)24(17-4-7-20(8-5-17)27(28,29)30)23(11-15)25(33)31-21-9-6-18-12-22(14-19(18)13-21)32-26(34)35-3/h4-11,13,22H,12,14H2,1-3H3,(H,31,33)(H,32,34)/t22-/m0/s1
InChIKeyJXAAATVXBZVTFP-QFIPXVFZSA-N
XLogP6.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.06
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-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 11049142) is methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is JXAAATVXBZVTFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-15-10-16(2)24(17-4-7-20(8-5-17)27(28,29)30)23(11-15)25(33)31-21-9-6-18-12-22(14-19(18)13-21)32-26(34)35-3/h4-11,13,22H,12,14H2,1-3H3,(H,31,33)(H,32,34)/t22-/m0/s1.
What are the key properties of methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 482.50 g/mol, XLogP of 6.06, 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-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 11049142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).