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

C25H21F3N2O3 — CID 10961434

IUPACmethyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C25H21F3N2O3/c1-33-24(32)30-20-12-16-8-11-19(13-17(16)14-20)29-23(31)22-5-3-2-4-21(22)15-6-9-18(10-7-15)25(26,27)28/h2-11,13,20H,12,14H2,1H3,(H,29,31)(H,30,32)/t20-/m1/s1
InChIKeyXIPGMFZCORQMAY-HXUWFJFHSA-N
MW454.45 g/mol
LogP5.45
Rot. Bonds4

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

methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 10961434) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID10961434
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Namemethyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCOC(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C25H21F3N2O3/c1-33-24(32)30-20-12-16-8-11-19(13-17(16)14-20)29-23(31)22-5-3-2-4-21(22)15-6-9-18(10-7-15)25(26,27)28/h2-11,13,20H,12,14H2,1H3,(H,29,31)(H,30,32)/t20-/m1/s1
InChIKeyXIPGMFZCORQMAY-HXUWFJFHSA-N
XLogP5.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 10961434) is methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is XIPGMFZCORQMAY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-33-24(32)30-20-12-16-8-11-19(13-17(16)14-20)29-23(31)22-5-3-2-4-21(22)15-6-9-18(10-7-15)25(26,27)28/h2-11,13,20H,12,14H2,1H3,(H,29,31)(H,30,32)/t20-/m1/s1.
What are the key properties of methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate?
methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 454.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 10961434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).