CID 88931282

C36H29Cl2F2N3O3 — CID 88931282

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2C1C(c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28?,29?,30?,31-,36-/m0/s1
InChIKeyBSVYDKQCHPQECQ-NKZQHHKXSA-N
MW660.55 g/mol
LogP7.54
Rot. Bonds5

About CID 88931282

CID 88931282 (PubChem CID 88931282) has the molecular formula C36H29Cl2F2N3O3 and a molecular weight of 660.55 g/mol.

Molecular Properties

Compound NameCID 88931282
PubChem CID88931282
Molecular FormulaC36H29Cl2F2N3O3
Molecular Weight660.55 g/mol
Exact Mass659.16
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2C1C(c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28?,29?,30?,31-,36-/m0/s1
InChIKeyBSVYDKQCHPQECQ-NKZQHHKXSA-N
XLogP7.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.55
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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(3'S,4'R,7'S,8'R,8a'R)-6''-chloro-8'-(3-chloro-5-fluorophenyl)-3,3-bis(fluoromethyl)-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclobutane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-indole]-1',2''(1''H)-dione
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CID 70907188
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxylic acid
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(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-indole]-1',2''(1''H)-dione
CID 86672587
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86672589
(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(3-chloro-2-fluorophenyl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-pyrrolo[3,2-c]pyridine]-1',2''(1''H)-dione
CID 86672598
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-3,3-bis(fluoromethyl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-2''-oxo-1'',2''-dihydrodispiro[cyclobutane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86762260

Frequently Asked Questions

What is the IUPAC name of CID 88931282?
The IUPAC name of CID 88931282 (CID 88931282) is not available.
What is the SMILES notation for CID 88931282?
The canonical SMILES for CID 88931282 is O=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2C1C(c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 88931282?
The InChIKey is BSVYDKQCHPQECQ-NKZQHHKXSA-N. The full InChI is InChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28?,29?,30?,31-,36-/m0/s1.
What are the key properties of CID 88931282?
CID 88931282 has a molecular weight of 660.55 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931282 is sourced from PubChem (CID 88931282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).