[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C33H39F2N3O4 — CID 68516087

IUPAC[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3F)C2)c1
InChIInChI=1S/C33H39F2N3O4/c1-3-22-8-4-9-24(18-22)30-27(11-5-12-28(30)34)33(42,15-7-16-37-32(40)41)25-10-6-17-38(21-25)31(39)26-14-13-23(20-36-2)19-29(26)35/h4-5,8-9,11-14,18-19,25,36-37,42H,3,6-7,10,15-17,20-21H2,1-2H3,(H,40,41)/t25-,33+/m1/s1
InChIKeyNHWTZBFAMCPVSU-HPMVVLTCSA-N
MW579.69 g/mol
LogP5.70
Rot. Bonds11

About [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68516087) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
PubChem CID68516087
Molecular FormulaC33H39F2N3O4
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Name[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3F)C2)c1
InChIInChI=1S/C33H39F2N3O4/c1-3-22-8-4-9-24(18-22)30-27(11-5-12-28(30)34)33(42,15-7-16-37-32(40)41)25-10-6-17-38(21-25)31(39)26-14-13-23(20-36-2)19-29(26)35/h4-5,8-9,11-14,18-19,25,36-37,42H,3,6-7,10,15-17,20-21H2,1-2H3,(H,40,41)/t25-,33+/m1/s1
InChIKeyNHWTZBFAMCPVSU-HPMVVLTCSA-N
XLogP5.70
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The IUPAC name of [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68516087) is [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3F)C2)c1.
What is the InChIKey of [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The InChIKey is NHWTZBFAMCPVSU-HPMVVLTCSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-3-22-8-4-9-24(18-22)30-27(11-5-12-28(30)34)33(42,15-7-16-37-32(40)41)25-10-6-17-38(21-25)31(39)26-14-13-23(20-36-2)19-29(26)35/h4-5,8-9,11-14,18-19,25,36-37,42H,3,6-7,10,15-17,20-21H2,1-2H3,(H,40,41)/t25-,33+/m1/s1.
What are the key properties of [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 579.69 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68516087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).