N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide

C18H15F2NO3 — CID 96570760

IUPACN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide
SMILESO=C(NC[C@@H](O)c1c(F)cccc1F)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H15F2NO3/c19-13-5-3-6-14(20)17(13)15(22)9-21-18(23)12-8-11-4-1-2-7-16(11)24-10-12/h1-8,15,22H,9-10H2,(H,21,23)/t15-/m1/s1
InChIKeyAXAXKAYQRROTOF-OAHLLOKOSA-N
MW331.32 g/mol
LogP2.59
Rot. Bonds4

About N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide

N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide (PubChem CID 96570760) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide
PubChem CID96570760
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC NameN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide
SMILESO=C(NC[C@@H](O)c1c(F)cccc1F)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H15F2NO3/c19-13-5-3-6-14(20)17(13)15(22)9-21-18(23)12-8-11-4-1-2-7-16(11)24-10-12/h1-8,15,22H,9-10H2,(H,21,23)/t15-/m1/s1
InChIKeyAXAXKAYQRROTOF-OAHLLOKOSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2H-chromene-3-carbonylamino)-2-methylpropanoic acid
CID 124689247
N-(3-hydroxybutyl)-2H-chromene-3-carboxamide
CID 111429331
N-(2-fluorophenyl)-2H-chromene-3-carboxamide
CID 7464960
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432
N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide
CID 109381132
N-(4-hydroxy-2,2-dimethylpentyl)-2H-chromene-3-carboxamide
CID 111520105
N-[(2-fluorophenyl)methyl]-N-methyl-2H-chromene-3-carboxamide
CID 51211502
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 111519728
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2H-chromene-3-carboxamide
CID 51253530
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111478299
N-(3,4-difluorophenyl)-2H-chromene-3-carboxamide
CID 26736929
N-(3-pyrrolidin-1-ylpropyl)-2H-chromene-3-carboxamide
CID 46353382

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide?
The IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide (CID 96570760) is N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide is O=C(NC[C@@H](O)c1c(F)cccc1F)C1=Cc2ccccc2OC1.
What is the InChIKey of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide?
The InChIKey is AXAXKAYQRROTOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15F2NO3/c19-13-5-3-6-14(20)17(13)15(22)9-21-18(23)12-8-11-4-1-2-7-16(11)24-10-12/h1-8,15,22H,9-10H2,(H,21,23)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide?
N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 96570760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).