[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C49H54F4N4O4 — CID 123301789

IUPAC[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CCC1CCC(C)N(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1
InChIInChI=1S/C26H26F2N2O2.C23H28F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25/h2-12,17,20H,13-16,18H2,1H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3
InChIKeyDXZMVJUVKYLPON-UHFFFAOYSA-N
MW838.99 g/mol
LogP11.22
Rot. Bonds12

About [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 123301789) has the molecular formula C49H54F4N4O4 and a molecular weight of 838.99 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID123301789
Molecular FormulaC49H54F4N4O4
Molecular Weight838.99 g/mol
Exact Mass838.41
IUPAC Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CCC1CCC(C)N(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1
InChIInChI=1S/C26H26F2N2O2.C23H28F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25/h2-12,17,20H,13-16,18H2,1H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3
InChIKeyDXZMVJUVKYLPON-UHFFFAOYSA-N
XLogP11.22
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.99
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(6-(1-Isopropylpiperidin-4-yloxy)quinolin-2-yl)(morpholino)methanone
CID 11567158
1-[4-[4-[4-[2,6-Bis(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45375927
1-[4-[4-[4-[2-[4-(2-Hydroxyethoxy)phenyl]-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798422
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
CID 122600799
[4-(Morpholin-4-yl)piperidin-1-yl](6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273900
(4-Morpholin-4-ylpiperidin-1-yl)-[6-[6-(trifluoromethyl)pyridin-3-yl]oxyquinolin-2-yl]methanone
CID 118273943
[2-(3-Ethoxyphenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1222940
[6-[5-(Difluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 118273711
[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 134135132
(6-methyl-2-pyridinyl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 134137692
(4,4-Difluoropiperidin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]methanone
CID 11625873
4'-fluoro-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-3-biphenylcarboxamide
CID 30852933

Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 123301789) is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is CC(F)(F)c1cccc(OCc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c1.CCC1CCC(C)N(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1.
What is the InChIKey of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is DXZMVJUVKYLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2.C23H28F2N2O2/c1-26(27,28)21-9-5-11-23(17-21)32-18-22-10-6-12-24(29-22)25(31)30-15-13-20(14-16-30)19-7-3-2-4-8-19;1-4-17-12-11-16(2)27(14-17)22(28)21-10-6-8-19(26-21)15-29-20-9-5-7-18(13-20)23(3,24)25/h2-12,17,20H,13-16,18H2,1H3;5-10,13,16-17H,4,11-12,14-15H2,1-3H3.
What are the key properties of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 838.99 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 123301789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).