N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide

C26H33FN4O2 — CID 58866489

IUPACN-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN(c2ccc(N(C)C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H33FN4O2/c1-19(32)28(2)25-14-17-31(18-25)24-10-8-23(9-11-24)29(3)26(33)30-15-12-21(13-16-30)20-4-6-22(27)7-5-20/h4-11,21,25H,12-18H2,1-3H3/t25-/m1/s1
InChIKeyIXMQNIUZBTXFSX-RUZDIDTESA-N
MW452.57 g/mol
LogP4.32
Rot. Bonds4

About N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide

N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 58866489) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
PubChem CID58866489
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC NameN-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN(c2ccc(N(C)C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H33FN4O2/c1-19(32)28(2)25-14-17-31(18-25)24-10-8-23(9-11-24)29(3)26(33)30-15-12-21(13-16-30)20-4-6-22(27)7-5-20/h4-11,21,25H,12-18H2,1-3H3/t25-/m1/s1
InChIKeyIXMQNIUZBTXFSX-RUZDIDTESA-N
XLogP4.32
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide (CID 58866489) is N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide is CC(=O)N(C)[C@@H]1CCN(c2ccc(N(C)C(=O)N3CCC(c4ccc(F)cc4)CC3)cc2)C1.
What is the InChIKey of N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is IXMQNIUZBTXFSX-RUZDIDTESA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-19(32)28(2)25-14-17-31(18-25)24-10-8-23(9-11-24)29(3)26(33)30-15-12-21(13-16-30)20-4-6-22(27)7-5-20/h4-11,21,25H,12-18H2,1-3H3/t25-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide?
N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 58866489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).