(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid

C82H87F8N3O12 — CID 158085052

IUPAC(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
SMILESCOc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)cc4C(F)F)c3C)c2C)c(C(F)F)c1.Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)c1C.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C44H48F4N2O6.C32H28F4O4.C6H11NO2/c1-27-31(25-55-39-17-15-29(21-35(39)41(45)46)23-49-19-5-3-13-37(49)43(51)52)9-7-11-33(27)34-12-8-10-32(28(34)2)26-56-40-18-16-30(22-36(40)42(47)48)24-50-20-6-4-14-38(50)44(53)54;1-19-22(17-39-29-12-10-21(16-37)14-27(29)31(33)34)6-4-8-25(19)26-9-5-7-23(20(26)2)18-40-30-13-11-24(38-3)15-28(30)32(35)36;8-6(9)5-3-1-2-4-7-5/h7-12,15-18,21-22,37-38,41-42H,3-6,13-14,19-20,23-26H2,1-2H3,(H,51,52)(H,53,54);4-16,31-32H,17-18H2,1-3H3;5,7H,1-4H2,(H,8,9)/t37-,38-;;5-/m0.0/s1
InChIKeyFNKKQJZPIFEXHM-BZIHZSLJSA-N
MW1458.59 g/mol
LogP18.92
Rot. Bonds27

About (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid (PubChem CID 158085052) has the molecular formula C82H87F8N3O12 and a molecular weight of 1458.59 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
PubChem CID158085052
Molecular FormulaC82H87F8N3O12
Molecular Weight1458.59 g/mol
Exact Mass1457.62
IUPAC Name(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
SMILESCOc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)cc4C(F)F)c3C)c2C)c(C(F)F)c1.Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)c1C.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C44H48F4N2O6.C32H28F4O4.C6H11NO2/c1-27-31(25-55-39-17-15-29(21-35(39)41(45)46)23-49-19-5-3-13-37(49)43(51)52)9-7-11-33(27)34-12-8-10-32(28(34)2)26-56-40-18-16-30(22-36(40)42(47)48)24-50-20-6-4-14-38(50)44(53)54;1-19-22(17-39-29-12-10-21(16-37)14-27(29)31(33)34)6-4-8-25(19)26-9-5-7-23(20(26)2)18-40-30-13-11-24(38-3)15-28(30)32(35)36;8-6(9)5-3-1-2-4-7-5/h7-12,15-18,21-22,37-38,41-42H,3-6,13-14,19-20,23-26H2,1-2H3,(H,51,52)(H,53,54);4-16,31-32H,17-18H2,1-3H3;5,7H,1-4H2,(H,8,9)/t37-,38-;;5-/m0.0/s1
InChIKeyFNKKQJZPIFEXHM-BZIHZSLJSA-N
XLogP18.92
TPSA193.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.59
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
(2S)-1-[[3-hydroxy-4-[[3-[3-[[2-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 134313127
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 121460090
(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876769
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 175600831
(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
CID 134313057
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid (CID 158085052) is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid is COc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)cc4C(F)F)c3C)c2C)c(C(F)F)c1.Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)F)c1C.O=C(O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid?
The InChIKey is FNKKQJZPIFEXHM-BZIHZSLJSA-N. The full InChI is InChI=1S/C44H48F4N2O6.C32H28F4O4.C6H11NO2/c1-27-31(25-55-39-17-15-29(21-35(39)41(45)46)23-49-19-5-3-13-37(49)43(51)52)9-7-11-33(27)34-12-8-10-32(28(34)2)26-56-40-18-16-30(22-36(40)42(47)48)24-50-20-6-4-14-38(50)44(53)54;1-19-22(17-39-29-12-10-21(16-37)14-27(29)31(33)34)6-4-8-25(19)26-9-5-7-23(20(26)2)18-40-30-13-11-24(38-3)15-28(30)32(35)36;8-6(9)5-3-1-2-4-7-5/h7-12,15-18,21-22,37-38,41-42H,3-6,13-14,19-20,23-26H2,1-2H3,(H,51,52)(H,53,54);4-16,31-32H,17-18H2,1-3H3;5,7H,1-4H2,(H,8,9)/t37-,38-;;5-/m0.0/s1.
What are the key properties of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid?
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid has a molecular weight of 1458.59 g/mol, XLogP of 18.92, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid is sourced from PubChem (CID 158085052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).