N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide

C22H17ClF2N2O2S — CID 118935311

IUPACN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide
SMILESNC(=O)c1ccccc1CN(C(=O)c1ccc(F)s1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C22H17ClF2N2O2S/c23-13-9-16-15(17(24)10-13)5-6-18(16)27(22(29)19-7-8-20(25)30-19)11-12-3-1-2-4-14(12)21(26)28/h1-4,7-10,18H,5-6,11H2,(H2,26,28)/t18-/m1/s1
InChIKeyNKMUFVAOYCWOOU-GOSISDBHSA-N
MW446.91 g/mol
LogP5.11
Rot. Bonds5

About N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide

N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide (PubChem CID 118935311) has the molecular formula C22H17ClF2N2O2S and a molecular weight of 446.91 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide
PubChem CID118935311
Molecular FormulaC22H17ClF2N2O2S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide
SMILESNC(=O)c1ccccc1CN(C(=O)c1ccc(F)s1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C22H17ClF2N2O2S/c23-13-9-16-15(17(24)10-13)5-6-18(16)27(22(29)19-7-8-20(25)30-19)11-12-3-1-2-4-14(12)21(26)28/h1-4,7-10,18H,5-6,11H2,(H2,26,28)/t18-/m1/s1
InChIKeyNKMUFVAOYCWOOU-GOSISDBHSA-N
XLogP5.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide?
The IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide (CID 118935311) is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide.
What is the SMILES notation for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide?
The canonical SMILES for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide is NC(=O)c1ccccc1CN(C(=O)c1ccc(F)s1)[C@@H]1CCc2c(F)cc(Cl)cc21.
What is the InChIKey of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide?
The InChIKey is NKMUFVAOYCWOOU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17ClF2N2O2S/c23-13-9-16-15(17(24)10-13)5-6-18(16)27(22(29)19-7-8-20(25)30-19)11-12-3-1-2-4-14(12)21(26)28/h1-4,7-10,18H,5-6,11H2,(H2,26,28)/t18-/m1/s1.
What are the key properties of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide?
N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide has a molecular weight of 446.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-5-fluorothiophene-2-carboxamide is sourced from PubChem (CID 118935311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).