[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C17H14F2N2O3 — CID 135338848

IUPAC[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C17H14F2N2O3/c18-13-6-4-9(8-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyOHSONMLHJVULNB-HNNXBMFYSA-N
MW332.31 g/mol
LogP3.47
Rot. Bonds3

About [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 135338848) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID135338848
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C17H14F2N2O3/c18-13-6-4-9(8-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyOHSONMLHJVULNB-HNNXBMFYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid with MolForge

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Related Compounds

(r)-6-Methyl-4'-trifluoromethylbiphenyl-2-carboxylic acid (2-methoxycarbonylaminoindan-5-yl)-amide
CID 9869236
{5-[(6-Methyl-4''-trifluoromethyl-biphenyl-2-carbonyl)-amino]-indan-2-yl}-carbamic acid methyl ester
CID 11762419
{5-[(4,6-Dimethyl-4''-trifluoromethyl-biphenyl-2-carbonyl)-amino]-indan-2-yl}-carbamic acid methyl ester
CID 10983704
methyl N-[(2S)-5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 11049142
[(S)-5-[2-[4-(Trifluoromethyl)phenyl]benzoylamino]-2-indanyl]carbamic acid methyl ester
CID 11123287
methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 10961434
methyl N-[(2S)-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361523
methyl N-[(2S)-5-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361825
methyl N-[(2S)-5-[[3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361826
rac-methyl 5-(6-methyl-4''-(trifluoromethyl)biphenyl-2-ylcarboxamido)-2,3-dihydro-1H-inden-2-ylcarbamate
CID 25210551
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9109275
2-Cyclohexyl-N-(2,4-difluorophenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 16020081

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 135338848) is [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is OHSONMLHJVULNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c18-13-6-4-9(8-14(13)19)20-16(22)12-3-1-2-11-10(12)5-7-15(11)21-17(23)24/h1-4,6,8,15,21H,5,7H2,(H,20,22)(H,23,24)/t15-/m0/s1.
What are the key properties of [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 332.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 135338848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).