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

C25H36FN3O3 — CID 90204998

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)C1CCCOC1
InChIInChI=1S/C25H36FN3O3/c1-17-14-28(9-10-29(17)25(31)19-6-3-4-7-19)15-21-12-22(26)13-23(18(21)2)27-24(30)20-8-5-11-32-16-20/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,20?/m0/s1
InChIKeyCCGRRDLNWIUSNH-DIMJTDRSSA-N
MW445.58 g/mol
LogP3.72
Rot. Bonds5

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

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide (PubChem CID 90204998) has the molecular formula C25H36FN3O3 and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
PubChem CID90204998
Molecular FormulaC25H36FN3O3
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)C1CCCOC1
InChIInChI=1S/C25H36FN3O3/c1-17-14-28(9-10-29(17)25(31)19-6-3-4-7-19)15-21-12-22(26)13-23(18(21)2)27-24(30)20-8-5-11-32-16-20/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,20?/m0/s1
InChIKeyCCGRRDLNWIUSNH-DIMJTDRSSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]oxane-3-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide (CID 90204998) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)C1CCCOC1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide?
The InChIKey is CCGRRDLNWIUSNH-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H36FN3O3/c1-17-14-28(9-10-29(17)25(31)19-6-3-4-7-19)15-21-12-22(26)13-23(18(21)2)27-24(30)20-8-5-11-32-16-20/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,20?/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide has a molecular weight of 445.58 g/mol, XLogP of 3.72, 5 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]oxane-3-carboxamide is sourced from PubChem (CID 90204998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).