3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide

C35H34F4N4O3 — CID 123349764

IUPAC3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)Nc1cncc(F)c1CCCC1CNCCN1C(=O)COc1ccccc1
InChIInChI=1S/C35H34F4N4O3/c36-25-11-9-23(10-12-25)31(24-15-26(37)17-27(38)16-24)18-34(44)42-33-21-41-20-32(39)30(33)8-4-5-28-19-40-13-14-43(28)35(45)22-46-29-6-2-1-3-7-29/h1-3,6-7,9-12,15-17,20-21,28,31,40H,4-5,8,13-14,18-19,22H2,(H,42,44)
InChIKeyOATVGPREUQXXOG-UHFFFAOYSA-N
MW634.67 g/mol
LogP6.00
Rot. Bonds12

About 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide

3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide (PubChem CID 123349764) has the molecular formula C35H34F4N4O3 and a molecular weight of 634.67 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide
PubChem CID123349764
Molecular FormulaC35H34F4N4O3
Molecular Weight634.67 g/mol
Exact Mass634.26
IUPAC Name3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)Nc1cncc(F)c1CCCC1CNCCN1C(=O)COc1ccccc1
InChIInChI=1S/C35H34F4N4O3/c36-25-11-9-23(10-12-25)31(24-15-26(37)17-27(38)16-24)18-34(44)42-33-21-41-20-32(39)30(33)8-4-5-28-19-40-13-14-43(28)35(45)22-46-29-6-2-1-3-7-29/h1-3,6-7,9-12,15-17,20-21,28,31,40H,4-5,8,13-14,18-19,22H2,(H,42,44)
InChIKeyOATVGPREUQXXOG-UHFFFAOYSA-N
XLogP6.00
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
(4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 156906412
EDJ-MED-37aac4bd-4
CID 156906497
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
4-[[2-Methyl-2-[(5-morpholin-4-yl-2-pyridinyl)oxy]propanoyl]amino]adamantane-1-carboxamide
CID 11532312
N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 76070929
N-{2-[4-(2-Methoxyphenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}cyclohexanecarboxamide
CID 5310238
N-[(1S)-5-(2-amino-2-oxoethyl)-2-adamantyl]-2-methyl-2-[(5-morpholin-4-yl-2-pyridinyl)oxy]propanamide
CID 44418395
N-((1R,2S,5R,7S)-5-carbamoylmethyl-adamantan-2-yl)-2-methyl-2-[5-(4-methyl-piperazin-1-yl)-pyridin-2-yloxy]-propionamide
CID 44418396
4-[[2-Methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propanoyl]amino]adamantane-1-carboxamide
CID 44453917

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide (CID 123349764) is 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide is O=C(CC(c1ccc(F)cc1)c1cc(F)cc(F)c1)Nc1cncc(F)c1CCCC1CNCCN1C(=O)COc1ccccc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is OATVGPREUQXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N4O3/c36-25-11-9-23(10-12-25)31(24-15-26(37)17-27(38)16-24)18-34(44)42-33-21-41-20-32(39)30(33)8-4-5-28-19-40-13-14-43(28)35(45)22-46-29-6-2-1-3-7-29/h1-3,6-7,9-12,15-17,20-21,28,31,40H,4-5,8,13-14,18-19,22H2,(H,42,44).
What are the key properties of 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide?
3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 634.67 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-[5-fluoro-4-[3-[1-(2-phenoxyacetyl)piperazin-2-yl]propyl]-3-pyridinyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).