(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide

C25H20ClFN6O2 — CID 156803616

IUPAC(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide
SMILESCN(C(=O)[C@@H](NC(=O)/C=C/c1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20ClFN6O2/c1-32(18-10-6-3-7-11-18)25(35)24(17-8-4-2-5-9-17)30-22(34)15-12-19-21(33-29-16-28-31-33)14-13-20(26)23(19)27/h2-16,24H,1H3,(H,30,34)/b15-12+/t24-/m0/s1
InChIKeyNFHYOAUQFXNGFO-ZHSJKAEUSA-N
MW490.93 g/mol
LogP3.99
Rot. Bonds7

About (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide (PubChem CID 156803616) has the molecular formula C25H20ClFN6O2 and a molecular weight of 490.93 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide
PubChem CID156803616
Molecular FormulaC25H20ClFN6O2
Molecular Weight490.93 g/mol
Exact Mass490.13
IUPAC Name(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide
SMILESCN(C(=O)[C@@H](NC(=O)/C=C/c1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20ClFN6O2/c1-32(18-10-6-3-7-11-18)25(35)24(17-8-4-2-5-9-17)30-22(34)15-12-19-21(33-29-16-28-31-33)14-13-20(26)23(19)27/h2-16,24H,1H3,(H,30,34)/b15-12+/t24-/m0/s1
InChIKeyNFHYOAUQFXNGFO-ZHSJKAEUSA-N
XLogP3.99
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide (CID 156803616) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide is CN(C(=O)[C@@H](NC(=O)/C=C/c1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide?
The InChIKey is NFHYOAUQFXNGFO-ZHSJKAEUSA-N. The full InChI is InChI=1S/C25H20ClFN6O2/c1-32(18-10-6-3-7-11-18)25(35)24(17-8-4-2-5-9-17)30-22(34)15-12-19-21(33-29-16-28-31-33)14-13-20(26)23(19)27/h2-16,24H,1H3,(H,30,34)/b15-12+/t24-/m0/s1.
What are the key properties of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide?
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide has a molecular weight of 490.93 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 156803616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).