CID 176612078

C36H45ClFN3O2 — CID 176612078

IUPAC—
SMILESCC(C)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(CC5CC5)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C36H45ClFN3O2/c1-21(2)24-12-14-25(15-13-24)39-33(42)32-30(26-7-6-8-28(37)31(26)38)36(35(41-32)17-4-3-5-18-35)27-16-11-23(19-22-9-10-22)20-29(27)40-34(36)43/h6-8,11,16,20-22,24-25,30,32,41H,3-5,9-10,12-15,17-19H2,1-2H3,(H,39,42)(H,40,43)/t24?,25?,30-,32+,36+/m0/s1
InChIKeyOQHASVLBCWLZOS-HTANOWIZSA-N
MW606.23 g/mol
LogP7.41
Rot. Bonds6

About CID 176612078

CID 176612078 (PubChem CID 176612078) has the molecular formula C36H45ClFN3O2 and a molecular weight of 606.23 g/mol.

Molecular Properties

Compound NameCID 176612078
PubChem CID176612078
Molecular FormulaC36H45ClFN3O2
Molecular Weight606.23 g/mol
Exact Mass605.32
IUPAC Name—
SMILESCC(C)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(CC5CC5)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C36H45ClFN3O2/c1-21(2)24-12-14-25(15-13-24)39-33(42)32-30(26-7-6-8-28(37)31(26)38)36(35(41-32)17-4-3-5-18-35)27-16-11-23(19-22-9-10-22)20-29(27)40-34(36)43/h6-8,11,16,20-22,24-25,30,32,41H,3-5,9-10,12-15,17-19H2,1-2H3,(H,39,42)(H,40,43)/t24?,25?,30-,32+,36+/m0/s1
InChIKeyOQHASVLBCWLZOS-HTANOWIZSA-N
XLogP7.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.23
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 176612078?
The IUPAC name of CID 176612078 (CID 176612078) is not available.
What is the SMILES notation for CID 176612078?
The canonical SMILES for CID 176612078 is CC(C)C1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(CC5CC5)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of CID 176612078?
The InChIKey is OQHASVLBCWLZOS-HTANOWIZSA-N. The full InChI is InChI=1S/C36H45ClFN3O2/c1-21(2)24-12-14-25(15-13-24)39-33(42)32-30(26-7-6-8-28(37)31(26)38)36(35(41-32)17-4-3-5-18-35)27-16-11-23(19-22-9-10-22)20-29(27)40-34(36)43/h6-8,11,16,20-22,24-25,30,32,41H,3-5,9-10,12-15,17-19H2,1-2H3,(H,39,42)(H,40,43)/t24?,25?,30-,32+,36+/m0/s1.
What are the key properties of CID 176612078?
CID 176612078 has a molecular weight of 606.23 g/mol, XLogP of 7.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612078 is sourced from PubChem (CID 176612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).