4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide

C27H32F2N4O3 — CID 170177503

IUPAC4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
SMILESCN1CCN(C(=O)[C@H](CCCC(=O)NC2CC2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32F2N4O3/c1-32-13-15-33(16-14-32)27(36)23(31-26(35)19-7-11-21(29)12-8-19)3-2-4-25(34)30-24-17-22(24)18-5-9-20(28)10-6-18/h5-12,22-24H,2-4,13-17H2,1H3,(H,30,34)(H,31,35)/t22?,23-,24?/m0/s1
InChIKeyAXHGMSMPZBHUIQ-WLXPTCNVSA-N
MW498.57 g/mol
LogP2.68
Rot. Bonds9

About 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide

4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide (PubChem CID 170177503) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
PubChem CID170177503
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
SMILESCN1CCN(C(=O)[C@H](CCCC(=O)NC2CC2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32F2N4O3/c1-32-13-15-33(16-14-32)27(36)23(31-26(35)19-7-11-21(29)12-8-19)3-2-4-25(34)30-24-17-22(24)18-5-9-20(28)10-6-18/h5-12,22-24H,2-4,13-17H2,1H3,(H,30,34)(H,31,35)/t22?,23-,24?/m0/s1
InChIKeyAXHGMSMPZBHUIQ-WLXPTCNVSA-N
XLogP2.68
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
CID 161043631
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-(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
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
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-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460564
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
CID 122460524
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 122488124

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide (CID 170177503) is 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide is CN1CCN(C(=O)[C@H](CCCC(=O)NC2CC2c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The InChIKey is AXHGMSMPZBHUIQ-WLXPTCNVSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-32-13-15-33(16-14-32)27(36)23(31-26(35)19-7-11-21(29)12-8-19)3-2-4-25(34)30-24-17-22(24)18-5-9-20(28)10-6-18/h5-12,22-24H,2-4,13-17H2,1H3,(H,30,34)(H,31,35)/t22?,23-,24?/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide has a molecular weight of 498.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide is sourced from PubChem (CID 170177503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).