(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile

C20H11Cl4N3O2 — CID 27190887

IUPAC(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile
SMILESN#CC1=C(N)OC(C(Cl)(Cl)Cl)=C(c2nc3ccccc3o2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H11Cl4N3O2/c21-11-7-5-10(6-8-11)15-12(9-25)18(26)29-17(20(22,23)24)16(15)19-27-13-3-1-2-4-14(13)28-19/h1-8,15H,26H2/t15-/m0/s1
InChIKeyJYMTYOCWIMVLSH-HNNXBMFYSA-N
MW467.14 g/mol
LogP6.07
Rot. Bonds2

About (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile

(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile (PubChem CID 27190887) has the molecular formula C20H11Cl4N3O2 and a molecular weight of 467.14 g/mol. Its IUPAC name is (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile
PubChem CID27190887
Molecular FormulaC20H11Cl4N3O2
Molecular Weight467.14 g/mol
Exact Mass464.96
IUPAC Name(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile
SMILESN#CC1=C(N)OC(C(Cl)(Cl)Cl)=C(c2nc3ccccc3o2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H11Cl4N3O2/c21-11-7-5-10(6-8-11)15-12(9-25)18(26)29-17(20(22,23)24)16(15)19-27-13-3-1-2-4-14(13)28-19/h1-8,15H,26H2/t15-/m0/s1
InChIKeyJYMTYOCWIMVLSH-HNNXBMFYSA-N
XLogP6.07
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.14
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
CID 27013835
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265
(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1112689
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-aminocyclopropan-1-one;2-(1,3-benzoxazol-2-yl)-4-chloroaniline
CID 174633533
(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 51002776
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile (CID 27190887) is (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile is N#CC1=C(N)OC(C(Cl)(Cl)Cl)=C(c2nc3ccccc3o2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile?
The InChIKey is JYMTYOCWIMVLSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H11Cl4N3O2/c21-11-7-5-10(6-8-11)15-12(9-25)18(26)29-17(20(22,23)24)16(15)19-27-13-3-1-2-4-14(13)28-19/h1-8,15H,26H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile?
(4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile has a molecular weight of 467.14 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)-6-(trichloromethyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 27190887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).