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

C28H36FN3O2 — CID 90209609

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C28H36FN3O2/c1-20-18-31(14-15-32(20)28(34)23-10-6-7-11-23)19-24-16-25(29)17-26(21(24)2)30-27(33)13-12-22-8-4-3-5-9-22/h3-5,8-9,16-17,20,23H,6-7,10-15,18-19H2,1-2H3,(H,30,33)/t20-/m0/s1
InChIKeyFXYDTTQJNDZJFU-FQEVSTJZSA-N
MW465.61 g/mol
LogP4.93
Rot. Bonds7

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

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide (PubChem CID 90209609) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide
PubChem CID90209609
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C28H36FN3O2/c1-20-18-31(14-15-32(20)28(34)23-10-6-7-11-23)19-24-16-25(29)17-26(21(24)2)30-27(33)13-12-22-8-4-3-5-9-22/h3-5,8-9,16-17,20,23H,6-7,10-15,18-19H2,1-2H3,(H,30,33)/t20-/m0/s1
InChIKeyFXYDTTQJNDZJFU-FQEVSTJZSA-N
XLogP4.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide (CID 90209609) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CCc1ccccc1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide?
The InChIKey is FXYDTTQJNDZJFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-20-18-31(14-15-32(20)28(34)23-10-6-7-11-23)19-24-16-25(29)17-26(21(24)2)30-27(33)13-12-22-8-4-3-5-9-22/h3-5,8-9,16-17,20,23H,6-7,10-15,18-19H2,1-2H3,(H,30,33)/t20-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-phenylpropanamide has a molecular weight of 465.61 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylpropanamide is sourced from PubChem (CID 90209609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).