3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C20H20F3N3O3 — CID 60591169

IUPAC3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H20F3N3O3/c1-11-6-7-13(18(28)24-10-20(21,22)23)8-15(11)25-19(29)26-17-14-5-3-2-4-12(14)9-16(17)27/h2-8,16-17,27H,9-10H2,1H3,(H,24,28)(H2,25,26,29)/t16-,17+/m0/s1
InChIKeyNANKIZYPLQPKBZ-DLBZAZTESA-N
MW407.39 g/mol
LogP3.07
Rot. Bonds4

About 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 60591169) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID60591169
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H20F3N3O3/c1-11-6-7-13(18(28)24-10-20(21,22)23)8-15(11)25-19(29)26-17-14-5-3-2-4-12(14)9-16(17)27/h2-8,16-17,27H,9-10H2,1H3,(H,24,28)(H2,25,26,29)/t16-,17+/m0/s1
InChIKeyNANKIZYPLQPKBZ-DLBZAZTESA-N
XLogP3.07
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 51094079
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 75617082
N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]ethyl]-4-methylbenzamide
CID 136525095
3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599011
4-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbenzamide
CID 103816885
3-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 102978740
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
3-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 136578177
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 136580444
3-[(3-aminocyclopentanecarbonyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119726113

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 60591169) is 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NANKIZYPLQPKBZ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-11-6-7-13(18(28)24-10-20(21,22)23)8-15(11)25-19(29)26-17-14-5-3-2-4-12(14)9-16(17)27/h2-8,16-17,27H,9-10H2,1H3,(H,24,28)(H2,25,26,29)/t16-,17+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 407.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 60591169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).