N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide

C26H36FN3O2 — CID 90209437

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(NC(=O)C2C3CCCC32)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H36FN3O2/c1-16-14-29(12-13-30(16)26(32)18-6-3-4-7-18)15-21-17(2)23(11-10-22(21)27)28-25(31)24-19-8-5-9-20(19)24/h10-11,16,18-20,24H,3-9,12-15H2,1-2H3,(H,28,31)/t16-,19?,20?,24?/m0/s1
InChIKeyXDLVIADRQONNPV-QHVIDTJBSA-N
MW441.59 g/mol
LogP4.34
Rot. Bonds5

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 90209437) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID90209437
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(NC(=O)C2C3CCCC32)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H36FN3O2/c1-16-14-29(12-13-30(16)26(32)18-6-3-4-7-18)15-21-17(2)23(11-10-22(21)27)28-25(31)24-19-8-5-9-20(19)24/h10-11,16,18-20,24H,3-9,12-15H2,1-2H3,(H,28,31)/t16-,19?,20?,24?/m0/s1
InChIKeyXDLVIADRQONNPV-QHVIDTJBSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.34
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]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide (CID 90209437) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide is Cc1c(NC(=O)C2C3CCCC32)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is XDLVIADRQONNPV-QHVIDTJBSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-16-14-29(12-13-30(16)26(32)18-6-3-4-7-18)15-21-17(2)23(11-10-22(21)27)28-25(31)24-19-8-5-9-20(19)24/h10-11,16,18-20,24H,3-9,12-15H2,1-2H3,(H,28,31)/t16-,19?,20?,24?/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 441.59 g/mol, XLogP of 4.34, 5 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]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 90209437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).