4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide

C28H33F2N3O3 — CID 161043631

IUPAC4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
SMILESCN1CCN(C(=O)[C@H](CCCC(=O)CC2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O3/c1-32-13-15-33(16-14-32)28(36)26(31-27(35)20-7-11-23(30)12-8-20)4-2-3-24(34)17-21-18-25(21)19-5-9-22(29)10-6-19/h5-12,21,25-26H,2-4,13-18H2,1H3,(H,31,35)/t21?,25-,26-/m0/s1
InChIKeyPVSDDUJBCSJADJ-RMFXBNNXSA-N
MW497.59 g/mol
LogP3.77
Rot. Bonds10

About 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide

4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide (PubChem CID 161043631) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
PubChem CID161043631
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
SMILESCN1CCN(C(=O)[C@H](CCCC(=O)CC2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O3/c1-32-13-15-33(16-14-32)28(36)26(31-27(35)20-7-11-23(30)12-8-20)4-2-3-24(34)17-21-18-25(21)19-5-9-22(29)10-6-19/h5-12,21,25-26H,2-4,13-18H2,1H3,(H,31,35)/t21?,25-,26-/m0/s1
InChIKeyPVSDDUJBCSJADJ-RMFXBNNXSA-N
XLogP3.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 170177503
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
4-(1,2-dihydrotriazol-3-yl)-N-[(2S)-5-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 129124972
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 122460536
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
CID 145139018

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide (CID 161043631) is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide is CN1CCN(C(=O)[C@H](CCCC(=O)CC2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide?
The InChIKey is PVSDDUJBCSJADJ-RMFXBNNXSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-32-13-15-33(16-14-32)28(36)26(31-27(35)20-7-11-23(30)12-8-20)4-2-3-24(34)17-21-18-25(21)19-5-9-22(29)10-6-19/h5-12,21,25-26H,2-4,13-18H2,1H3,(H,31,35)/t21?,25-,26-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide?
4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide has a molecular weight of 497.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide is sourced from PubChem (CID 161043631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).