N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide

C27H43FN2O4 — CID 59530657

IUPACN-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
SMILESCCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@@H](F)C2)NC(=O)CCCCCOC2CCC2)cc1
InChIInChI=1S/C27H43FN2O4/c1-2-3-17-33-24-13-11-21(12-14-24)27(32)25(20-30-16-15-22(28)19-30)29-26(31)10-5-4-6-18-34-23-8-7-9-23/h11-14,22-23,25,27,32H,2-10,15-20H2,1H3,(H,29,31)/t22-,25-,27-/m1/s1
InChIKeyCYNBHCGMFNNACZ-AVPJRLCVSA-N
MW478.65 g/mol
LogP4.56
Rot. Bonds16

About N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide

N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide (PubChem CID 59530657) has the molecular formula C27H43FN2O4 and a molecular weight of 478.65 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
PubChem CID59530657
Molecular FormulaC27H43FN2O4
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC NameN-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
SMILESCCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@@H](F)C2)NC(=O)CCCCCOC2CCC2)cc1
InChIInChI=1S/C27H43FN2O4/c1-2-3-17-33-24-13-11-21(12-14-24)27(32)25(20-30-16-15-22(28)19-30)29-26(31)10-5-4-6-18-34-23-8-7-9-23/h11-14,22-23,25,27,32H,2-10,15-20H2,1H3,(H,29,31)/t22-,25-,27-/m1/s1
InChIKeyCYNBHCGMFNNACZ-AVPJRLCVSA-N
XLogP4.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide?
The IUPAC name of N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide (CID 59530657) is N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide.
What is the SMILES notation for N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide?
The canonical SMILES for N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide is CCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@@H](F)C2)NC(=O)CCCCCOC2CCC2)cc1.
What is the InChIKey of N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide?
The InChIKey is CYNBHCGMFNNACZ-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H43FN2O4/c1-2-3-17-33-24-13-11-21(12-14-24)27(32)25(20-30-16-15-22(28)19-30)29-26(31)10-5-4-6-18-34-23-8-7-9-23/h11-14,22-23,25,27,32H,2-10,15-20H2,1H3,(H,29,31)/t22-,25-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide?
N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide has a molecular weight of 478.65 g/mol, XLogP of 4.56, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide is sourced from PubChem (CID 59530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).