(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide

C41H42FN7O5 — CID 146487533

IUPAC(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide
SMILESCc1ccc(-c2cccc(NC(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(F)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)c2)cn1
InChIInChI=1S/C41H42FN7O5/c1-27-10-11-30(23-44-27)29-8-5-9-32(22-29)46-40(52)48-19-16-34(35(24-48)28-6-3-2-4-7-28)38(50)47-20-17-41(53,18-21-47)25-49-26-45-37(36(43)39(49)51)54-33-14-12-31(42)13-15-33/h2-15,22-23,26,34-35,53H,16-21,24-25,43H2,1H3,(H,46,52)/t34-,35+/m1/s1
InChIKeyVDRCWUCBCSPLBI-GPOMZPHUSA-N
MW731.83 g/mol
LogP5.82
Rot. Bonds8

About (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide

(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide (PubChem CID 146487533) has the molecular formula C41H42FN7O5 and a molecular weight of 731.83 g/mol. Its IUPAC name is (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide
PubChem CID146487533
Molecular FormulaC41H42FN7O5
Molecular Weight731.83 g/mol
Exact Mass731.32
IUPAC Name(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide
SMILESCc1ccc(-c2cccc(NC(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(F)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)c2)cn1
InChIInChI=1S/C41H42FN7O5/c1-27-10-11-30(23-44-27)29-8-5-9-32(22-29)46-40(52)48-19-16-34(35(24-48)28-6-3-2-4-7-28)38(50)47-20-17-41(53,18-21-47)25-49-26-45-37(36(43)39(49)51)54-33-14-12-31(42)13-15-33/h2-15,22-23,26,34-35,53H,16-21,24-25,43H2,1H3,(H,46,52)/t34-,35+/m1/s1
InChIKeyVDRCWUCBCSPLBI-GPOMZPHUSA-N
XLogP5.82
TPSA155.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.83
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487313
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylpyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487298
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(1-phenylcyclopropanecarbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487577
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-[3-(4-methylphenyl)oxetan-3-yl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487510
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487600
5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487361
5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 156633996
5-amino-6-[4-(aminomethyl)phenoxy]-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487359
5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 152536222
5-amino-3-[[(3R,4S)-3-fluoro-4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487412
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(3-hydroxyphenoxy)pyrimidin-4-one
CID 156633994
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
CID 156633931

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide?
The IUPAC name of (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide (CID 146487533) is (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide is Cc1ccc(-c2cccc(NC(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(F)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)c2)cn1.
What is the InChIKey of (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide?
The InChIKey is VDRCWUCBCSPLBI-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H42FN7O5/c1-27-10-11-30(23-44-27)29-8-5-9-32(22-29)46-40(52)48-19-16-34(35(24-48)28-6-3-2-4-7-28)38(50)47-20-17-41(53,18-21-47)25-49-26-45-37(36(43)39(49)51)54-33-14-12-31(42)13-15-33/h2-15,22-23,26,34-35,53H,16-21,24-25,43H2,1H3,(H,46,52)/t34-,35+/m1/s1.
What are the key properties of (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide?
(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide has a molecular weight of 731.83 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 146487533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).