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

C33H37F4N3O4 — CID 25097602

IUPACmethyl N-[4-[3,5-difluoro-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)c3cc(F)cc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C33H37F4N3O4/c1-20-7-10-27(35)25(14-20)30-26(16-23(34)17-29(30)37)33(43,11-5-12-39-32(42)44-3)22-6-4-13-40(19-22)31(41)24-9-8-21(18-38-2)15-28(24)36/h7-10,14-17,22,38,43H,4-6,11-13,18-19H2,1-3H3,(H,39,42)/t22-,33?/m1/s1
InChIKeyIUQSFEBVYVNETJ-LWMFVPLKSA-N
MW615.67 g/mol
LogP5.81
Rot. Bonds10

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

methyl N-[4-[3,5-difluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 25097602) has the molecular formula C33H37F4N3O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is methyl N-[4-[3,5-difluoro-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-[4-[3,5-difluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
PubChem CID25097602
Molecular FormulaC33H37F4N3O4
Molecular Weight615.67 g/mol
Exact Mass615.27
IUPAC Namemethyl N-[4-[3,5-difluoro-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)c3cc(F)cc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C33H37F4N3O4/c1-20-7-10-27(35)25(14-20)30-26(16-23(34)17-29(30)37)33(43,11-5-12-39-32(42)44-3)22-6-4-13-40(19-22)31(41)24-9-8-21(18-38-2)15-28(24)36/h7-10,14-17,22,38,43H,4-6,11-13,18-19H2,1-3H3,(H,39,42)/t22-,33?/m1/s1
InChIKeyIUQSFEBVYVNETJ-LWMFVPLKSA-N
XLogP5.81
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 55.81
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-[4-[3,5-difluoro-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-[4-[3,5-difluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 25097602) is methyl N-[4-[3,5-difluoro-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-[4-[3,5-difluoro-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-[4-[3,5-difluoro-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)c3cc(F)cc(F)c3-c3cc(C)ccc3F)C2)c(F)c1.
What is the InChIKey of methyl N-[4-[3,5-difluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
The InChIKey is IUQSFEBVYVNETJ-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H37F4N3O4/c1-20-7-10-27(35)25(14-20)30-26(16-23(34)17-29(30)37)33(43,11-5-12-39-32(42)44-3)22-6-4-13-40(19-22)31(41)24-9-8-21(18-38-2)15-28(24)36/h7-10,14-17,22,38,43H,4-6,11-13,18-19H2,1-3H3,(H,39,42)/t22-,33?/m1/s1.
What are the key properties of methyl N-[4-[3,5-difluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?
methyl N-[4-[3,5-difluoro-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 615.67 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3,5-difluoro-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 25097602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).