N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide

C27H34FN3O3 — CID 118452243

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/C27H34FN3O3/c1-18-16-30(11-12-31(18)27(33)20-7-4-5-8-20)17-22-13-23(28)15-25(19(22)2)29-26(32)21-9-6-10-24(14-21)34-3/h6,9-10,13-15,18,20H,4-5,7-8,11-12,16-17H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyNIVATZQEBQXYLH-SFHVURJKSA-N
MW467.59 g/mol
LogP4.62
Rot. Bonds6

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide (PubChem CID 118452243) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
PubChem CID118452243
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/C27H34FN3O3/c1-18-16-30(11-12-31(18)27(33)20-7-4-5-8-20)17-22-13-23(28)15-25(19(22)2)29-26(32)21-9-6-10-24(14-21)34-3/h6,9-10,13-15,18,20H,4-5,7-8,11-12,16-17H2,1-3H3,(H,29,32)/t18-/m0/s1
InChIKeyNIVATZQEBQXYLH-SFHVURJKSA-N
XLogP4.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-5-fluoro-2-methylbenzamide
CID 118452397
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 90209477
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 118452299
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide
CID 118452353
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide;molecular hydrogen
CID 144638852
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
CID 130201812
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]pyrrolidine-2-carboxamide
CID 90204065

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide (CID 118452243) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)c1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide?
The InChIKey is NIVATZQEBQXYLH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-18-16-30(11-12-31(18)27(33)20-7-4-5-8-20)17-22-13-23(28)15-25(19(22)2)29-26(32)21-9-6-10-24(14-21)34-3/h6,9-10,13-15,18,20H,4-5,7-8,11-12,16-17H2,1-3H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide has a molecular weight of 467.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 118452243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).