methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate

C35H42FN7O4 — CID 145490963

IUPACmethyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCc3nn[nH]n3)cc2)C1
InChIInChI=1S/C35H42FN7O4/c1-24-7-3-8-27(21-24)32-29(10-4-11-30(32)36)35(46,17-6-18-38-34(45)47-2)28-9-5-20-43(23-28)33(44)26-14-12-25(13-15-26)22-37-19-16-31-39-41-42-40-31/h3-4,7-8,10-15,21,28,37,46H,5-6,9,16-20,22-23H2,1-2H3,(H,38,45)(H,39,40,41,42)/t28-,35?/m1/s1
InChIKeyAXLQYJFPNTWELF-SEZSJYDQSA-N
MW643.76 g/mol
LogP4.52
Rot. Bonds13

About methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 145490963) has the molecular formula C35H42FN7O4 and a molecular weight of 643.76 g/mol. Its IUPAC name is methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate
PubChem CID145490963
Molecular FormulaC35H42FN7O4
Molecular Weight643.76 g/mol
Exact Mass643.33
IUPAC Namemethyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCc3nn[nH]n3)cc2)C1
InChIInChI=1S/C35H42FN7O4/c1-24-7-3-8-27(21-24)32-29(10-4-11-30(32)36)35(46,17-6-18-38-34(45)47-2)28-9-5-20-43(23-28)33(44)26-14-12-25(13-15-26)22-37-19-16-31-39-41-42-40-31/h3-4,7-8,10-15,21,28,37,46H,5-6,9,16-20,22-23H2,1-2H3,(H,38,45)(H,39,40,41,42)/t28-,35?/m1/s1
InChIKeyAXLQYJFPNTWELF-SEZSJYDQSA-N
XLogP4.52
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.76
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate
CID 59404759
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(4-formylbenzoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 59404719
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68519985
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 68516618
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate
CID 59404731
[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68514101
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate (CID 145490963) is methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate is COC(=O)NCCCC(O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CNCCc3nn[nH]n3)cc2)C1.
What is the InChIKey of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is AXLQYJFPNTWELF-SEZSJYDQSA-N. The full InChI is InChI=1S/C35H42FN7O4/c1-24-7-3-8-27(21-24)32-29(10-4-11-30(32)36)35(46,17-6-18-38-34(45)47-2)28-9-5-20-43(23-28)33(44)26-14-12-25(13-15-26)22-37-19-16-31-39-41-42-40-31/h3-4,7-8,10-15,21,28,37,46H,5-6,9,16-20,22-23H2,1-2H3,(H,38,45)(H,39,40,41,42)/t28-,35?/m1/s1.
What are the key properties of methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 643.76 g/mol, XLogP of 4.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 145490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).