CID 162098482

C29H23BF6N3O3 — CID 162098482

IUPAC—
SMILESO=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42)
InChIKeyBXORYIWLLYFSRQ-UHFFFAOYSA-N
MW586.32 g/mol
LogP5.12
Rot. Bonds7

About CID 162098482

CID 162098482 (PubChem CID 162098482) has the molecular formula C29H23BF6N3O3 and a molecular weight of 586.32 g/mol.

Molecular Properties

Compound NameCID 162098482
PubChem CID162098482
Molecular FormulaC29H23BF6N3O3
Molecular Weight586.32 g/mol
Exact Mass586.17
IUPAC Name—
SMILESO=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42)
InChIKeyBXORYIWLLYFSRQ-UHFFFAOYSA-N
XLogP5.12
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 162098481
CID 162098481
CID 158176669
CID 158176669
2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
CID 118303810
CID 159856832
CID 159856832
CID 158176666
CID 158176666
2-[3-[2-[2-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide;2-[3-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrazin-2-yl]acetamide
CID 160922341
2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
CID 161007880
2-[4-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]pyrimidin-5-yl]acetamide
CID 158176667
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95834676
4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 90000133
CID 158978621
CID 158978621

Frequently Asked Questions

What is the IUPAC name of CID 162098482?
The IUPAC name of CID 162098482 (CID 162098482) is not available.
What is the SMILES notation for CID 162098482?
The canonical SMILES for CID 162098482 is O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.
What is the InChIKey of CID 162098482?
The InChIKey is BXORYIWLLYFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF6N3O3/c31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40/h1-5,7,14,16-17,20H,9-13,15H2,(H,41,42).
What are the key properties of CID 162098482?
CID 162098482 has a molecular weight of 586.32 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162098482 is sourced from PubChem (CID 162098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).