[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid

C18H14F4N2O3 — CID 153315293

IUPAC[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(C(F)F)c3)ccc(F)c21
InChIInChI=1S/C18H14F4N2O3/c19-12-4-1-8(7-11(12)16(21)22)23-17(25)10-2-5-13(20)15-9(10)3-6-14(15)24-18(26)27/h1-2,4-5,7,14,16,24H,3,6H2,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyYBSMCJWFUYXBCU-AWEZNQCLSA-N
MW382.31 g/mol
LogP4.41
Rot. Bonds4

About [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid

[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 153315293) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID153315293
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(C(F)F)c3)ccc(F)c21
InChIInChI=1S/C18H14F4N2O3/c19-12-4-1-8(7-11(12)16(21)22)23-17(25)10-2-5-13(20)15-9(10)3-6-14(15)24-18(26)27/h1-2,4-5,7,14,16,24H,3,6H2,(H,23,25)(H,26,27)/t14-/m0/s1
InChIKeyYBSMCJWFUYXBCU-AWEZNQCLSA-N
XLogP4.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-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
N-(2-benzamido-2,3-dihydro-1H-inden-5-yl)-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 44591235
4''-Trifluoromethyl-biphenyl-2-carboxylic acid (2-acetylamino-indan-5-yl)-amide
CID 10917146
methyl N-[(2R)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 10961434
methyl N-[[5-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
CID 10973085
methyl N-[2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl]carbamate
CID 11145472
methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
CID 11733571
methyl N-[(2S)-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 44361523

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 153315293) is [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(C(F)F)c3)ccc(F)c21.
What is the InChIKey of [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is YBSMCJWFUYXBCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-12-4-1-8(7-11(12)16(21)22)23-17(25)10-2-5-13(20)15-9(10)3-6-14(15)24-18(26)27/h1-2,4-5,7,14,16,24H,3,6H2,(H,23,25)(H,26,27)/t14-/m0/s1.
What are the key properties of [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 382.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 153315293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).