N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide

C20H16FN3O3 — CID 102255336

IUPACN-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N
InChIInChI=1S/C20H16FN3O3/c1-27-18-5-3-2-4-16(18)20(26)24-19(25)10-17(14(11-22)12-23)13-6-8-15(21)9-7-13/h2-9,14,17H,10H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyKNIWANFMSJHNRI-QGZVFWFLSA-N
MW365.36 g/mol
LogP2.93
Rot. Bonds6

About N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide

N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide (PubChem CID 102255336) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide
PubChem CID102255336
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC NameN-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N
InChIInChI=1S/C20H16FN3O3/c1-27-18-5-3-2-4-16(18)20(26)24-19(25)10-17(14(11-22)12-23)13-6-8-15(21)9-7-13/h2-9,14,17H,10H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyKNIWANFMSJHNRI-QGZVFWFLSA-N
XLogP2.93
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 808577
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CID 44270882
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CID 2815183
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
2-hydroxy-N-[3-(4-methoxyphenyl)prop-2-enoyl]benzamide
CID 740401
4-Phenyl-4-(3-(2-methoxyphenyl)-3-oxo-2-azaprop-1-yl)cyclohexanone
CID 10268705
N'-benzoyl-N-tert-butyl-2-methoxybenzohydrazide
CID 14626558
N-(4-Acetylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 18009467
N-(4-Butyrylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 18009478
2-Methoxy-N-[4-(3-methyl-but-2-enoylamino)-1-phenyl-cyclohexylmethyl]-benzamide
CID 18009479
N-[4-((E)-But-2-enoylamino)-1-phenyl-cyclohexylmethyl]-2-methoxy-benzamide
CID 18009512
2-Methoxy-N-(1-phenyl-4-propionylamino-cyclohexylmethyl)-benzamide
CID 18009522

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide?
The IUPAC name of N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide (CID 102255336) is N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide?
The canonical SMILES for N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=O)C[C@H](c1ccc(F)cc1)C(C#N)C#N.
What is the InChIKey of N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide?
The InChIKey is KNIWANFMSJHNRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-27-18-5-3-2-4-16(18)20(26)24-19(25)10-17(14(11-22)12-23)13-6-8-15(21)9-7-13/h2-9,14,17H,10H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide?
N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide has a molecular weight of 365.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide is sourced from PubChem (CID 102255336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).