CID 165119035

C25H33BFN3O4 — CID 165119035

IUPAC—
SMILESCC.[B]c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC
InChIInChI=1S/C23H27BFN3O4.C2H6/c1-23(2,3)32-22(30)28-11-9-27(10-12-28)19-8-5-15(13-18(19)25)21(29)26-16-6-7-17(24)20(14-16)31-4;1-2/h5-8,13-14H,9-12H2,1-4H3,(H,26,29);1-2H3
InChIKeyIWDNCVKNWNNTFM-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.96
Rot. Bonds4

About CID 165119035

CID 165119035 (PubChem CID 165119035) has the molecular formula C25H33BFN3O4 and a molecular weight of 469.37 g/mol.

Molecular Properties

Compound NameCID 165119035
PubChem CID165119035
Molecular FormulaC25H33BFN3O4
Molecular Weight469.37 g/mol
Exact Mass469.25
IUPAC Name—
SMILESCC.[B]c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC
InChIInChI=1S/C23H27BFN3O4.C2H6/c1-23(2,3)32-22(30)28-11-9-27(10-12-28)19-8-5-15(13-18(19)25)21(29)26-16-6-7-17(24)20(14-16)31-4;1-2/h5-8,13-14H,9-12H2,1-4H3,(H,26,29);1-2H3
InChIKeyIWDNCVKNWNNTFM-UHFFFAOYSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
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tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
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tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 59144397
N-(3-amino-4-methoxyphenyl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119419669
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 70930820
N-(3-fluoro-4-piperidin-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 17027234
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216

Frequently Asked Questions

What is the IUPAC name of CID 165119035?
The IUPAC name of CID 165119035 (CID 165119035) is not available.
What is the SMILES notation for CID 165119035?
The canonical SMILES for CID 165119035 is CC.[B]c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC.
What is the InChIKey of CID 165119035?
The InChIKey is IWDNCVKNWNNTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BFN3O4.C2H6/c1-23(2,3)32-22(30)28-11-9-27(10-12-28)19-8-5-15(13-18(19)25)21(29)26-16-6-7-17(24)20(14-16)31-4;1-2/h5-8,13-14H,9-12H2,1-4H3,(H,26,29);1-2H3.
What are the key properties of CID 165119035?
CID 165119035 has a molecular weight of 469.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165119035 is sourced from PubChem (CID 165119035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).