1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

C36H32FN5O3 — CID 164830121

IUPAC1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#Cc1cc(F)ccc1COc1ccc2nc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc(C(=O)N3CCCCC3)c2c1
InChIInChI=1S/C36H32FN5O3/c37-28-10-9-25(26(19-28)22-38)23-45-29-11-12-32-30(20-29)31(34(43)41-15-5-2-6-16-41)21-33(40-32)35(44)42-17-13-36(24-39,14-18-42)27-7-3-1-4-8-27/h1,3-4,7-12,19-21H,2,5-6,13-18,23H2
InChIKeyZKVYXLZVYNGQQT-UHFFFAOYSA-N
MW601.68 g/mol
LogP6.15
Rot. Bonds6

About 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 164830121) has the molecular formula C36H32FN5O3 and a molecular weight of 601.68 g/mol. Its IUPAC name is 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID164830121
Molecular FormulaC36H32FN5O3
Molecular Weight601.68 g/mol
Exact Mass601.25
IUPAC Name1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#Cc1cc(F)ccc1COc1ccc2nc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc(C(=O)N3CCCCC3)c2c1
InChIInChI=1S/C36H32FN5O3/c37-28-10-9-25(26(19-28)22-38)23-45-29-11-12-32-30(20-29)31(34(43)41-15-5-2-6-16-41)21-33(40-32)35(44)42-17-13-36(24-39,14-18-42)27-7-3-1-4-8-27/h1,3-4,7-12,19-21H,2,5-6,13-18,23H2
InChIKeyZKVYXLZVYNGQQT-UHFFFAOYSA-N
XLogP6.15
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 164830121) is 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#Cc1cc(F)ccc1COc1ccc2nc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc(C(=O)N3CCCCC3)c2c1.
What is the InChIKey of 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is ZKVYXLZVYNGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O3/c37-28-10-9-25(26(19-28)22-38)23-45-29-11-12-32-30(20-29)31(34(43)41-15-5-2-6-16-41)21-33(40-32)35(44)42-17-13-36(24-39,14-18-42)27-7-3-1-4-8-27/h1,3-4,7-12,19-21H,2,5-6,13-18,23H2.
What are the key properties of 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 601.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-cyano-4-fluorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 164830121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).