[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

C21H23F2NO3 — CID 174172324

IUPAC[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1F
InChIInChI=1S/C21H23F2NO3/c1-11(2)27-18-6-5-12(8-17(18)23)14-7-13-10-21(3,4)19(24-20(25)26)15(13)9-16(14)22/h5-9,11,19,24H,10H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyCADUNRBLYYKKLP-IBGZPJMESA-N
MW375.42 g/mol
LogP5.31
Rot. Bonds4

About [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172324) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172324
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1F
InChIInChI=1S/C21H23F2NO3/c1-11(2)27-18-6-5-12(8-17(18)23)14-7-13-10-21(3,4)19(24-20(25)26)15(13)9-16(14)22/h5-9,11,19,24H,10H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyCADUNRBLYYKKLP-IBGZPJMESA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-6-fluoro-5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172402
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498082
[(1R)-6-fluoro-5-(3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172406
[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172435
[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172416
[(1R)-5-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498021
[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226475
[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226523
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175822226
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172447
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172510

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (CID 174172324) is [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is CC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1F.
What is the InChIKey of [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is CADUNRBLYYKKLP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-11(2)27-18-6-5-12(8-17(18)23)14-7-13-10-21(3,4)19(24-20(25)26)15(13)9-16(14)22/h5-9,11,19,24H,10H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 375.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).