CID 157386855

C117H126B3F16N14O9 — CID 157386855

IUPAC—
SMILESC.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H28BF4N4O2.C27H28F4N4O.4CH4/c2*1-40-28(39)16-22-5-3-2-4-20(22)7-9-26-24(29(32,33)34)17-35-27(36-26)15-19-6-8-23(25(31)14-19)21-10-12-37(13-11-21)30-18-38;30-24-13-18(5-7-22(24)20-9-11-37(12-10-20)29-17-38)14-27-35-16-23(28(31,32)33)25(36-27)8-6-19-3-1-2-4-21(19)15-26(34)39;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36;;;;/h2-6,8,14,17-18,21H,7,9-13,15-16H2,1H3;2-6,8,14,17-18,21H,10-13,15-16H2,1H3;1-5,7,13,16-17,20H,6,8-12,14-15H2,(H2,34,39);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36);4*1H4
InChIKeyAEFUWHPRHABJRM-UHFFFAOYSA-N
MW2208.79 g/mol
LogP20.12
Rot. Bonds35

About CID 157386855

CID 157386855 (PubChem CID 157386855) has the molecular formula C117H126B3F16N14O9 and a molecular weight of 2208.79 g/mol.

Molecular Properties

Compound NameCID 157386855
PubChem CID157386855
Molecular FormulaC117H126B3F16N14O9
Molecular Weight2208.79 g/mol
Exact Mass2207.99
IUPAC Name—
SMILESC.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H28BF4N4O2.C27H28F4N4O.4CH4/c2*1-40-28(39)16-22-5-3-2-4-20(22)7-9-26-24(29(32,33)34)17-35-27(36-26)15-19-6-8-23(25(31)14-19)21-10-12-37(13-11-21)30-18-38;30-24-13-18(5-7-22(24)20-9-11-37(12-10-20)29-17-38)14-27-35-16-23(28(31,32)33)25(36-27)8-6-19-3-1-2-4-21(19)15-26(34)39;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36;;;;/h2-6,8,14,17-18,21H,7,9-13,15-16H2,1H3;2-6,8,14,17-18,21H,10-13,15-16H2,1H3;1-5,7,13,16-17,20H,6,8-12,14-15H2,(H2,34,39);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36);4*1H4
InChIKeyAEFUWHPRHABJRM-UHFFFAOYSA-N
XLogP20.12
TPSA314.86 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.79
LogP ≤ 520.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

CID 157060650
CID 157060650
2-[2-[2-[2-[[4-(1-Acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157084593
CID 157318080
CID 157318080
CID 157329157
CID 157329157
CID 157390232
CID 157390232
2-[2-[2-[2-[[3-Fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157439248
CID 157614909
CID 157614909
CID 157693622
CID 157693622
CID 158037646
CID 158037646
CID 158044002
CID 158044002
CID 158058469
CID 158058469
Methane;2-[2-[2-[2-[[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-methyl-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 158170087

Frequently Asked Questions

What is the IUPAC name of CID 157386855?
The IUPAC name of CID 157386855 (CID 157386855) is not available.
What is the SMILES notation for CID 157386855?
The canonical SMILES for CID 157386855 is C.C.C.C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(F)c2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F.
What is the InChIKey of CID 157386855?
The InChIKey is AEFUWHPRHABJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H28BF4N4O2.C27H28F4N4O.4CH4/c2*1-40-28(39)16-22-5-3-2-4-20(22)7-9-26-24(29(32,33)34)17-35-27(36-26)15-19-6-8-23(25(31)14-19)21-10-12-37(13-11-21)30-18-38;30-24-13-18(5-7-22(24)20-9-11-37(12-10-20)29-17-38)14-27-35-16-23(28(31,32)33)25(36-27)8-6-19-3-1-2-4-21(19)15-26(34)39;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36;;;;/h2-6,8,14,17-18,21H,7,9-13,15-16H2,1H3;2-6,8,14,17-18,21H,10-13,15-16H2,1H3;1-5,7,13,16-17,20H,6,8-12,14-15H2,(H2,34,39);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36);4*1H4.
What are the key properties of CID 157386855?
CID 157386855 has a molecular weight of 2208.79 g/mol, XLogP of 20.12, 35 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157386855 is sourced from PubChem (CID 157386855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).