1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide

C32H34FN5O3 — CID 44591488

IUPAC1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
SMILESCOc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C32H34FN5O3/c1-21-35-36-31-11-7-25-18-27(8-9-28(25)38(21)31)34-32(39)24-12-14-37(15-13-24)19-22-6-10-29(30(17-22)40-2)41-20-23-4-3-5-26(33)16-23/h3-6,8-10,16-18,24H,7,11-15,19-20H2,1-2H3,(H,34,39)
InChIKeyPKUNCJUNQIFCJL-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.25
Rot. Bonds8

About 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide

1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide (PubChem CID 44591488) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
PubChem CID44591488
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
SMILESCOc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C32H34FN5O3/c1-21-35-36-31-11-7-25-18-27(8-9-28(25)38(21)31)34-32(39)24-12-14-37(15-13-24)19-22-6-10-29(30(17-22)40-2)41-20-23-4-3-5-26(33)16-23/h3-6,8-10,16-18,24H,7,11-15,19-20H2,1-2H3,(H,34,39)
InChIKeyPKUNCJUNQIFCJL-UHFFFAOYSA-N
XLogP5.25
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 25188157
1-[(4-chlorophenyl)methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide
CID 44591502
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 50900556
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-fluorophenyl)methyl]-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479400
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3914392
N'-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propanediamide
CID 22137941
1-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 45019171
1-[(4-hydroxy-3-methoxyphenyl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
CID 26321068
(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide (CID 44591488) is 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide is COc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide?
The InChIKey is PKUNCJUNQIFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-21-35-36-31-11-7-25-18-27(8-9-28(25)38(21)31)34-32(39)24-12-14-37(15-13-24)19-22-6-10-29(30(17-22)40-2)41-20-23-4-3-5-26(33)16-23/h3-6,8-10,16-18,24H,7,11-15,19-20H2,1-2H3,(H,34,39).
What are the key properties of 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide?
1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 44591488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).