2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide

C54H52F2N8O6 — CID 87722571

IUPAC2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(CC(=O)NC(C(=O)N(C)C)N2C[C@H](C(=O)c3cccnc3)C(c3cccc(F)c3C)[C@H](C(=O)c3cccnc3)C2)C[C@H]1C(=O)c1cccnc1
InChIInChI=1S/C54H52F2N8O6/c1-32-38(15-5-17-44(32)55)47-40(49(66)34-11-7-19-57-23-34)27-63(28-41(47)50(67)35-12-8-20-58-24-35)31-46(65)61-53(54(70)62(3)4)64-29-42(51(68)36-13-9-21-59-25-36)48(39-16-6-18-45(56)33(39)2)43(30-64)52(69)37-14-10-22-60-26-37/h5-26,40-43,47-48,53H,27-31H2,1-4H3,(H,61,65)/t40-,41+,42-,43+,47?,48?,53?
InChIKeyJRWRHYZWBQOSHM-YZBFNJSYSA-N
MW947.06 g/mol
LogP6.19
Rot. Bonds15

About 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide

2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide (PubChem CID 87722571) has the molecular formula C54H52F2N8O6 and a molecular weight of 947.06 g/mol. Its IUPAC name is 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide
PubChem CID87722571
Molecular FormulaC54H52F2N8O6
Molecular Weight947.06 g/mol
Exact Mass946.40
IUPAC Name2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(CC(=O)NC(C(=O)N(C)C)N2C[C@H](C(=O)c3cccnc3)C(c3cccc(F)c3C)[C@H](C(=O)c3cccnc3)C2)C[C@H]1C(=O)c1cccnc1
InChIInChI=1S/C54H52F2N8O6/c1-32-38(15-5-17-44(32)55)47-40(49(66)34-11-7-19-57-23-34)27-63(28-41(47)50(67)35-12-8-20-58-24-35)31-46(65)61-53(54(70)62(3)4)64-29-42(51(68)36-13-9-21-59-25-36)48(39-16-6-18-45(56)33(39)2)43(30-64)52(69)37-14-10-22-60-26-37/h5-26,40-43,47-48,53H,27-31H2,1-4H3,(H,61,65)/t40-,41+,42-,43+,47?,48?,53?
InChIKeyJRWRHYZWBQOSHM-YZBFNJSYSA-N
XLogP6.19
TPSA175.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.06
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide (CID 87722571) is 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccnc2)CN(CC(=O)NC(C(=O)N(C)C)N2C[C@H](C(=O)c3cccnc3)C(c3cccc(F)c3C)[C@H](C(=O)c3cccnc3)C2)C[C@H]1C(=O)c1cccnc1.
What is the InChIKey of 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide?
The InChIKey is JRWRHYZWBQOSHM-YZBFNJSYSA-N. The full InChI is InChI=1S/C54H52F2N8O6/c1-32-38(15-5-17-44(32)55)47-40(49(66)34-11-7-19-57-23-34)27-63(28-41(47)50(67)35-12-8-20-58-24-35)31-46(65)61-53(54(70)62(3)4)64-29-42(51(68)36-13-9-21-59-25-36)48(39-16-6-18-45(56)33(39)2)43(30-64)52(69)37-14-10-22-60-26-37/h5-26,40-43,47-48,53H,27-31H2,1-4H3,(H,61,65)/t40-,41+,42-,43+,47?,48?,53?.
What are the key properties of 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide?
2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide has a molecular weight of 947.06 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]-2-[[2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-3-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 87722571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).