methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

C33H38F3N3O4 — CID 59404611

IUPACmethyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C33H38F3N3O4/c1-21-10-13-27(34)25(17-21)30-26(8-4-9-28(30)35)33(42,14-6-15-38-32(41)43-3)23-7-5-16-39(20-23)31(40)24-12-11-22(19-37-2)18-29(24)36/h4,8-13,17-18,23,37,42H,5-7,14-16,19-20H2,1-3H3,(H,38,41)/t23-,33+/m1/s1
InChIKeyCATUBQDKQTVDAZ-NHRFMIRVSA-N
MW597.68 g/mol
LogP5.67
Rot. Bonds10

About methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 59404611) has the molecular formula C33H38F3N3O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
PubChem CID59404611
Molecular FormulaC33H38F3N3O4
Molecular Weight597.68 g/mol
Exact Mass597.28
IUPAC Namemethyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C33H38F3N3O4/c1-21-10-13-27(34)25(17-21)30-26(8-4-9-28(30)35)33(42,14-6-15-38-32(41)43-3)23-7-5-16-39(20-23)31(40)24-12-11-22(19-37-2)18-29(24)36/h4,8-13,17-18,23,37,42H,5-7,14-16,19-20H2,1-3H3,(H,38,41)/t23-,33+/m1/s1
InChIKeyCATUBQDKQTVDAZ-NHRFMIRVSA-N
XLogP5.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.67
H-Bond Donors ≤ 53
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 methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 59404611) is methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1.
What is the InChIKey of methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
The InChIKey is CATUBQDKQTVDAZ-NHRFMIRVSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-21-10-13-27(34)25(17-21)30-26(8-4-9-28(30)35)33(42,14-6-15-38-32(41)43-3)23-7-5-16-39(20-23)31(40)24-12-11-22(19-37-2)18-29(24)36/h4,8-13,17-18,23,37,42H,5-7,14-16,19-20H2,1-3H3,(H,38,41)/t23-,33+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate has a molecular weight of 597.68 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59404611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).