N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C22H23FN4O3 — CID 118662986

IUPACN-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)C)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H23FN4O3/c1-27(2)22(29)19(10-14-4-7-17(23)8-5-14)26-21(28)15-6-9-18(20(11-15)30-3)16-12-24-25-13-16/h4-9,11-13,19H,10H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1
InChIKeyVJILBDSLUITFIX-IBGZPJMESA-N
MW410.45 g/mol
LogP2.65
Rot. Bonds7

About N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 118662986) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID118662986
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)C)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H23FN4O3/c1-27(2)22(29)19(10-14-4-7-17(23)8-5-14)26-21(28)15-6-9-18(20(11-15)30-3)16-12-24-25-13-16/h4-9,11-13,19H,10H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1
InChIKeyVJILBDSLUITFIX-IBGZPJMESA-N
XLogP2.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85469696
3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354217
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
3-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118662989
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 118662999
2-fluoro-3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663021
3-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 162670833
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995077
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 44191420
N-[(2-chlorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 76070677
3-methoxy-N-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470447
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 90354057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 118662986) is N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)C)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is VJILBDSLUITFIX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27(2)22(29)19(10-14-4-7-17(23)8-5-14)26-21(28)15-6-9-18(20(11-15)30-3)16-12-24-25-13-16/h4-9,11-13,19H,10H2,1-3H3,(H,24,25)(H,26,28)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 410.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118662986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).