CID 158181930

C64H70Cl4F6N6O9 — CID 158181930

IUPAC—
SMILESCNC(=O)C[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CNC(=O)C[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1NC2(CC(CF)(CF)C2)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C33H35Cl2F3N2O4.C23H19Cl2F3N2O3.C8H16N2O2/c1-39-27(42)11-20-7-5-18(13-44-20)9-26(41)22-12-32(14-31(15-32,16-36)17-37)33(28(22)21-3-2-4-24(35)29(21)38)23-8-6-19(34)10-25(23)40-30(33)43;24-11-4-5-13-15(6-11)29-20(33)23(13)16(12-2-1-3-14(25)17(12)28)18(19(31)32)30-22(23)7-21(8-22,9-26)10-27;1-10-8(11)4-7-3-2-6(9)5-12-7/h2-4,6,8,10,18,20,22,28H,5,7,9,11-17H2,1H3,(H,39,42)(H,40,43);1-6,16,18,30H,7-10H2,(H,29,33)(H,31,32);6-7H,2-5,9H2,1H3,(H,10,11)/t18-,20-,22-,28-,33+;16-,18+,23?;6-,7+/m001/s1
InChIKeyFYRUBTDSBNGCSD-RZJOGCEASA-N
MW1323.10 g/mol
LogP10.97
Rot. Bonds14

About CID 158181930

CID 158181930 (PubChem CID 158181930) has the molecular formula C64H70Cl4F6N6O9 and a molecular weight of 1323.10 g/mol.

Molecular Properties

Compound NameCID 158181930
PubChem CID158181930
Molecular FormulaC64H70Cl4F6N6O9
Molecular Weight1323.10 g/mol
Exact Mass1320.39
IUPAC Name—
SMILESCNC(=O)C[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CNC(=O)C[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1NC2(CC(CF)(CF)C2)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C33H35Cl2F3N2O4.C23H19Cl2F3N2O3.C8H16N2O2/c1-39-27(42)11-20-7-5-18(13-44-20)9-26(41)22-12-32(14-31(15-32,16-36)17-37)33(28(22)21-3-2-4-24(35)29(21)38)23-8-6-19(34)10-25(23)40-30(33)43;24-11-4-5-13-15(6-11)29-20(33)23(13)16(12-2-1-3-14(25)17(12)28)18(19(31)32)30-22(23)7-21(8-22,9-26)10-27;1-10-8(11)4-7-3-2-6(9)5-12-7/h2-4,6,8,10,18,20,22,28H,5,7,9,11-17H2,1H3,(H,39,42)(H,40,43);1-6,16,18,30H,7-10H2,(H,29,33)(H,31,32);6-7H,2-5,9H2,1H3,(H,10,11)/t18-,20-,22-,28-,33+;16-,18+,23?;6-,7+/m001/s1
InChIKeyFYRUBTDSBNGCSD-RZJOGCEASA-N
XLogP10.97
TPSA227.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.10
LogP ≤ 510.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 158181930?
The IUPAC name of CID 158181930 (CID 158181930) is not available.
What is the SMILES notation for CID 158181930?
The canonical SMILES for CID 158181930 is CNC(=O)C[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CNC(=O)C[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1NC2(CC(CF)(CF)C2)C2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 158181930?
The InChIKey is FYRUBTDSBNGCSD-RZJOGCEASA-N. The full InChI is InChI=1S/C33H35Cl2F3N2O4.C23H19Cl2F3N2O3.C8H16N2O2/c1-39-27(42)11-20-7-5-18(13-44-20)9-26(41)22-12-32(14-31(15-32,16-36)17-37)33(28(22)21-3-2-4-24(35)29(21)38)23-8-6-19(34)10-25(23)40-30(33)43;24-11-4-5-13-15(6-11)29-20(33)23(13)16(12-2-1-3-14(25)17(12)28)18(19(31)32)30-22(23)7-21(8-22,9-26)10-27;1-10-8(11)4-7-3-2-6(9)5-12-7/h2-4,6,8,10,18,20,22,28H,5,7,9,11-17H2,1H3,(H,39,42)(H,40,43);1-6,16,18,30H,7-10H2,(H,29,33)(H,31,32);6-7H,2-5,9H2,1H3,(H,10,11)/t18-,20-,22-,28-,33+;16-,18+,23?;6-,7+/m001/s1.
What are the key properties of CID 158181930?
CID 158181930 has a molecular weight of 1323.10 g/mol, XLogP of 10.97, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158181930 is sourced from PubChem (CID 158181930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).