(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

C39H63FN6O5 — CID 67194459

IUPAC(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1
InChIInChI=1S/C29H42FN3O4.C10H21N3O/c1-21-11-5-6-15-26(21)37-27-24(13-9-14-25(27)30)29(35,16-7-8-18-36-4)23-12-10-17-33(20-23)28(34)32-22(2)19-31-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,9,11,13-15,22-23,31,35H,7-8,10,12,16-20H2,1-4H3,(H,32,34);9,11H,3-8H2,1-2H3,(H,12,14)/t22-,23+,29-;9-/m00/s1
InChIKeyCBXKEEBLUHGLAN-MDOXULMZSA-N
MW714.97 g/mol
LogP5.75
Rot. Bonds15

About (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67194459) has the molecular formula C39H63FN6O5 and a molecular weight of 714.97 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID67194459
Molecular FormulaC39H63FN6O5
Molecular Weight714.97 g/mol
Exact Mass714.48
IUPAC Name(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1
InChIInChI=1S/C29H42FN3O4.C10H21N3O/c1-21-11-5-6-15-26(21)37-27-24(13-9-14-25(27)30)29(35,16-7-8-18-36-4)23-12-10-17-33(20-23)28(34)32-22(2)19-31-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,9,11,13-15,22-23,31,35H,7-8,10,12,16-20H2,1-4H3,(H,32,34);9,11H,3-8H2,1-2H3,(H,12,14)/t22-,23+,29-;9-/m00/s1
InChIKeyCBXKEEBLUHGLAN-MDOXULMZSA-N
XLogP5.75
TPSA127.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.97
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67190737
[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
CID 68991861
(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191381
(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194645
3-[1-hydroxy-5-methoxy-1-[2-(3-methylphenyl)phenyl]pentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192406
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67188538
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67191912
(3R)-1-[(3R)-3-[(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
CID 58246874
N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67192199
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluoro-2-hydroxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67189868
N-[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67192845
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67194459) is (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Oc2ccccc2C)C1.
What is the InChIKey of (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is CBXKEEBLUHGLAN-MDOXULMZSA-N. The full InChI is InChI=1S/C29H42FN3O4.C10H21N3O/c1-21-11-5-6-15-26(21)37-27-24(13-9-14-25(27)30)29(35,16-7-8-18-36-4)23-12-10-17-33(20-23)28(34)32-22(2)19-31-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,9,11,13-15,22-23,31,35H,7-8,10,12,16-20H2,1-4H3,(H,32,34);9,11H,3-8H2,1-2H3,(H,12,14)/t22-,23+,29-;9-/m00/s1.
What are the key properties of (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 714.97 g/mol, XLogP of 5.75, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67194459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).