N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide

C23H27FN4O — CID 124862543

IUPACN-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide
SMILESCc1c([C@H](C)NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnn1C(C)C
InChIInChI=1S/C23H27FN4O/c1-15(2)28-17(4)22(14-26-28)16(3)25-13-18-5-7-19(8-6-18)23(29)27-21-11-9-20(24)10-12-21/h5-12,14-16,25H,13H2,1-4H3,(H,27,29)/t16-/m0/s1
InChIKeyNJUMCSUVFXWLFV-INIZCTEOSA-N
MW394.49 g/mol
LogP5.01
Rot. Bonds7

About N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide

N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide (PubChem CID 124862543) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide
PubChem CID124862543
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC NameN-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide
SMILESCc1c([C@H](C)NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnn1C(C)C
InChIInChI=1S/C23H27FN4O/c1-15(2)28-17(4)22(14-26-28)16(3)25-13-18-5-7-19(8-6-18)23(29)27-21-11-9-20(24)10-12-21/h5-12,14-16,25H,13H2,1-4H3,(H,27,29)/t16-/m0/s1
InChIKeyNJUMCSUVFXWLFV-INIZCTEOSA-N
XLogP5.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
1-N-[(4-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047255
4-(carbamoylamino)-N-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]benzamide
CID 51938669
N-phenyl-4-[(1-phenylethylamino)methyl]benzamide
CID 17476101
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
4-fluoro-N-[4-[(3-methoxypropanoylamino)methyl]phenyl]benzamide
CID 56823918

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide (CID 124862543) is N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide is Cc1c([C@H](C)NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnn1C(C)C.
What is the InChIKey of N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide?
The InChIKey is NJUMCSUVFXWLFV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-15(2)28-17(4)22(14-26-28)16(3)25-13-18-5-7-19(8-6-18)23(29)27-21-11-9-20(24)10-12-21/h5-12,14-16,25H,13H2,1-4H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide?
N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide has a molecular weight of 394.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 124862543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).