N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide

C32H39FN4O3 — CID 11706607

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(C1CCN(Cc2ccc3ccccc3n2)CC1)N(CC1CCOCC1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C32H39FN4O3/c33-29-21-28(7-8-31(29)36-15-19-40-20-16-36)37(22-24-11-17-39-18-12-24)32(38)26-9-13-35(14-10-26)23-27-6-5-25-3-1-2-4-30(25)34-27/h1-8,21,24,26H,9-20,22-23H2
InChIKeyKGOSHYYUVPTQDW-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.88
Rot. Bonds7

About N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 11706607) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID11706607
Molecular FormulaC32H39FN4O3
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(C1CCN(Cc2ccc3ccccc3n2)CC1)N(CC1CCOCC1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C32H39FN4O3/c33-29-21-28(7-8-31(29)36-15-19-40-20-16-36)37(22-24-11-17-39-18-12-24)32(38)26-9-13-35(14-10-26)23-27-6-5-25-3-1-2-4-30(25)34-27/h1-8,21,24,26H,9-20,22-23H2
InChIKeyKGOSHYYUVPTQDW-UHFFFAOYSA-N
XLogP4.88
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide (CID 11706607) is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide is O=C(C1CCN(Cc2ccc3ccccc3n2)CC1)N(CC1CCOCC1)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is KGOSHYYUVPTQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O3/c33-29-21-28(7-8-31(29)36-15-19-40-20-16-36)37(22-24-11-17-39-18-12-24)32(38)26-9-13-35(14-10-26)23-27-6-5-25-3-1-2-4-30(25)34-27/h1-8,21,24,26H,9-20,22-23H2.
What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide?
N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 11706607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).