CID 70913960

C32H35ClF3IN4O3 — CID 70913960

IUPAC—
SMILESCN(C)C(=O)C1CCC(NC(=O)[C@@H]2NC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cc(F)cc(I)c2)CC1
InChIInChI=1S/C32H35ClF3IN4O3/c1-41(2)28(43)17-3-6-22(7-4-17)38-27(42)26-25(18-9-20(36)12-21(37)10-18)32(31(40-26)13-30(14-31,15-34)16-35)23-8-5-19(33)11-24(23)39-29(32)44/h5,8-12,17,22,25-26,40H,3-4,6-7,13-16H2,1-2H3,(H,38,42)(H,39,44)/t17?,22?,25-,26+,32+/m0/s1
InChIKeyATNQDSSEEQTPNA-KULUTKKOSA-N
MW743.01 g/mol
LogP5.25
Rot. Bonds6

About CID 70913960

CID 70913960 (PubChem CID 70913960) has the molecular formula C32H35ClF3IN4O3 and a molecular weight of 743.01 g/mol.

Molecular Properties

Compound NameCID 70913960
PubChem CID70913960
Molecular FormulaC32H35ClF3IN4O3
Molecular Weight743.01 g/mol
Exact Mass742.14
IUPAC Name—
SMILESCN(C)C(=O)C1CCC(NC(=O)[C@@H]2NC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cc(F)cc(I)c2)CC1
InChIInChI=1S/C32H35ClF3IN4O3/c1-41(2)28(43)17-3-6-22(7-4-17)38-27(42)26-25(18-9-20(36)12-21(37)10-18)32(31(40-26)13-30(14-31,15-34)16-35)23-8-5-19(33)11-24(23)39-29(32)44/h5,8-12,17,22,25-26,40H,3-4,6-7,13-16H2,1-2H3,(H,38,42)(H,39,44)/t17?,22?,25-,26+,32+/m0/s1
InChIKeyATNQDSSEEQTPNA-KULUTKKOSA-N
XLogP5.25
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134289571
CID 134289571
CID 171053366
CID 171053366
CID 70913811
CID 70913811
CID 167005695
CID 167005695
CID 134289579
CID 134289579
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
CID 89051605
CID 89051605
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-2-oxo-5',5'-dipropylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123581448
CID 89051432
CID 89051432
CID 89051507
CID 89051507
CID 134289484
CID 134289484
CID 88931753
CID 88931753

Frequently Asked Questions

What is the IUPAC name of CID 70913960?
The IUPAC name of CID 70913960 (CID 70913960) is not available.
What is the SMILES notation for CID 70913960?
The canonical SMILES for CID 70913960 is CN(C)C(=O)C1CCC(NC(=O)[C@@H]2NC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cc(F)cc(I)c2)CC1.
What is the InChIKey of CID 70913960?
The InChIKey is ATNQDSSEEQTPNA-KULUTKKOSA-N. The full InChI is InChI=1S/C32H35ClF3IN4O3/c1-41(2)28(43)17-3-6-22(7-4-17)38-27(42)26-25(18-9-20(36)12-21(37)10-18)32(31(40-26)13-30(14-31,15-34)16-35)23-8-5-19(33)11-24(23)39-29(32)44/h5,8-12,17,22,25-26,40H,3-4,6-7,13-16H2,1-2H3,(H,38,42)(H,39,44)/t17?,22?,25-,26+,32+/m0/s1.
What are the key properties of CID 70913960?
CID 70913960 has a molecular weight of 743.01 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70913960 is sourced from PubChem (CID 70913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).