(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C26H29FN4O4 — CID 95069394

IUPAC(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-3-35-22-11-6-18(15-23(22)34-2)16-28-26(33)19-5-4-14-30(17-19)24-12-13-25(32)31(29-24)21-9-7-20(27)8-10-21/h6-13,15,19H,3-5,14,16-17H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyWMKJQHBTPUSOQZ-IBGZPJMESA-N
MW480.54 g/mol
LogP3.31
Rot. Bonds8

About (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069394) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
PubChem CID95069394
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-3-35-22-11-6-18(15-23(22)34-2)16-28-26(33)19-5-4-14-30(17-19)24-12-13-25(32)31(29-24)21-9-7-20(27)8-10-21/h6-13,15,19H,3-5,14,16-17H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyWMKJQHBTPUSOQZ-IBGZPJMESA-N
XLogP3.31
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071109
(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069267
N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071111
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070681
(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069406
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069535
(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069275
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069652
1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 53071059
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069394) is (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)C2)cc1OC.
What is the InChIKey of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is WMKJQHBTPUSOQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-3-35-22-11-6-18(15-23(22)34-2)16-28-26(33)19-5-4-14-30(17-19)24-12-13-25(32)31(29-24)21-9-7-20(27)8-10-21/h6-13,15,19H,3-5,14,16-17H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?
(3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).