N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide

C31H33FN4O3 — CID 134188620

IUPACN-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(cc1C)=NN(CC1CCN(C(=O)c3ccc(Oc4ccc(F)cc4)cc3)CC1)CC=2
InChIInChI=1S/C31H33FN4O3/c1-3-33-30(37)28-19-24-14-17-36(34-29(24)18-21(28)2)20-22-12-15-35(16-13-22)31(38)23-4-8-26(9-5-23)39-27-10-6-25(32)7-11-27/h4-11,14,18-19,22H,3,12-13,15-17,20H2,1-2H3,(H,33,37)
InChIKeyOANWKUUTCXPZDH-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.86
Rot. Bonds7

About N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide

N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide (PubChem CID 134188620) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide
PubChem CID134188620
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC NameN-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(cc1C)=NN(CC1CCN(C(=O)c3ccc(Oc4ccc(F)cc4)cc3)CC1)CC=2
InChIInChI=1S/C31H33FN4O3/c1-3-33-30(37)28-19-24-14-17-36(34-29(24)18-21(28)2)20-22-12-15-35(16-13-22)31(38)23-4-8-26(9-5-23)39-27-10-6-25(32)7-11-27/h4-11,14,18-19,22H,3,12-13,15-17,20H2,1-2H3,(H,33,37)
InChIKeyOANWKUUTCXPZDH-UHFFFAOYSA-N
XLogP3.86
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
CID 129157799
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
4-fluoro-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 121108538
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 55888074
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7740040
4-methyl-N-pentyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 150691537
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581596
N-(2-methoxyethyl)-7-methyl-2-[[1-[4-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-6-carboxamide
CID 121245283
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide?
The IUPAC name of N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide (CID 134188620) is N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide.
What is the SMILES notation for N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide?
The canonical SMILES for N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide is CCNC(=O)c1cc2c(cc1C)=NN(CC1CCN(C(=O)c3ccc(Oc4ccc(F)cc4)cc3)CC1)CC=2.
What is the InChIKey of N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide?
The InChIKey is OANWKUUTCXPZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-3-33-30(37)28-19-24-14-17-36(34-29(24)18-21(28)2)20-22-12-15-35(16-13-22)31(38)23-4-8-26(9-5-23)39-27-10-6-25(32)7-11-27/h4-11,14,18-19,22H,3,12-13,15-17,20H2,1-2H3,(H,33,37).
What are the key properties of N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide?
N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-7-methyl-3H-cinnoline-6-carboxamide is sourced from PubChem (CID 134188620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).