1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone

C31H31F4N3O3 — CID 58073331

IUPAC1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cn1
InChIInChI=1S/C31H31F4N3O3/c32-23-13-21(14-24(33)16-23)19-37-9-5-20(6-10-37)15-30(39)29-4-1-22(18-36-29)31(40)38-11-7-25(8-12-38)41-26-2-3-27(34)28(35)17-26/h1-4,13-14,16-18,20,25H,5-12,15,19H2
InChIKeyHYMYDPGMEGFTEZ-UHFFFAOYSA-N
MW569.60 g/mol
LogP5.81
Rot. Bonds8

About 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone

1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 58073331) has the molecular formula C31H31F4N3O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
PubChem CID58073331
Molecular FormulaC31H31F4N3O3
Molecular Weight569.60 g/mol
Exact Mass569.23
IUPAC Name1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cn1
InChIInChI=1S/C31H31F4N3O3/c32-23-13-21(14-24(33)16-23)19-37-9-5-20(6-10-37)15-30(39)29-4-1-22(18-36-29)31(40)38-11-7-25(8-12-38)41-26-2-3-27(34)28(35)17-26/h1-4,13-14,16-18,20,25H,5-12,15,19H2
InChIKeyHYMYDPGMEGFTEZ-UHFFFAOYSA-N
XLogP5.81
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

example 31 [WO2018183145]
CID 135349311
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
N,N-Diethyl-6-(spiro[chromene-2,4''-piperidine]-4-yl)nicotinamide
CID 44254061
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
(4-fluorophenyl)-[3-(phenoxymethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 57412058
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-cyanophenoxy) piperidine-1-carbonyl)picolinamide
CID 66710291
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(2,4-difluorophenoxy) piperidine-1-carbonyl)picolinamide
CID 66710344
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-methoxybenzyl) piperidin-4-yl)nicotinamide
CID 66710519
N-(1-(4-cyanobenzyl)piperidin-4-yl)-6-(4-(4-cyanophenoxy) piperidine-1-carbonyl)nicotinamide
CID 66710645

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone (CID 58073331) is 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone is O=C(CC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cn1.
What is the InChIKey of 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone?
The InChIKey is HYMYDPGMEGFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O3/c32-23-13-21(14-24(33)16-23)19-37-9-5-20(6-10-37)15-30(39)29-4-1-22(18-36-29)31(40)38-11-7-25(8-12-38)41-26-2-3-27(34)28(35)17-26/h1-4,13-14,16-18,20,25H,5-12,15,19H2.
What are the key properties of 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone?
1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 569.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58073331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).