N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

C32H37ClFN3O3 — CID 25097095

IUPACN-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2F)C1
InChIInChI=1S/C32H37ClFN3O3/c1-21-7-3-8-24(17-21)30-27(10-4-11-28(30)33)32(40,14-6-15-36-22(2)38)25-9-5-16-37(20-25)31(39)26-13-12-23(19-35)18-29(26)34/h3-4,7-8,10-13,17-18,25,40H,5-6,9,14-16,19-20,35H2,1-2H3,(H,36,38)/t25-,32?/m1/s1
InChIKeyFLLHBDCWWLLIEE-LYYPKXFYSA-N
MW566.12 g/mol
LogP5.57
Rot. Bonds9

About N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide

N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (PubChem CID 25097095) has the molecular formula C32H37ClFN3O3 and a molecular weight of 566.12 g/mol. Its IUPAC name is N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
PubChem CID25097095
Molecular FormulaC32H37ClFN3O3
Molecular Weight566.12 g/mol
Exact Mass565.25
IUPAC NameN-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2F)C1
InChIInChI=1S/C32H37ClFN3O3/c1-21-7-3-8-24(17-21)30-27(10-4-11-28(30)33)32(40,14-6-15-36-22(2)38)25-9-5-16-37(20-25)31(39)26-13-12-23(19-35)18-29(26)34/h3-4,7-8,10-13,17-18,25,40H,5-6,9,14-16,19-20,35H2,1-2H3,(H,36,38)/t25-,32?/m1/s1
InChIKeyFLLHBDCWWLLIEE-LYYPKXFYSA-N
XLogP5.57
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 55.57
H-Bond Donors ≤ 53
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 N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The IUPAC name of N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide (CID 25097095) is N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The canonical SMILES for N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is CC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(CN)cc2F)C1.
What is the InChIKey of N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
The InChIKey is FLLHBDCWWLLIEE-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H37ClFN3O3/c1-21-7-3-8-24(17-21)30-27(10-4-11-28(30)33)32(40,14-6-15-36-22(2)38)25-9-5-16-37(20-25)31(39)26-13-12-23(19-35)18-29(26)34/h3-4,7-8,10-13,17-18,25,40H,5-6,9,14-16,19-20,35H2,1-2H3,(H,36,38)/t25-,32?/m1/s1.
What are the key properties of N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide?
N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide has a molecular weight of 566.12 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide is sourced from PubChem (CID 25097095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).