CID 158111946

C61H63Cl4F6N5O9 — CID 158111946

IUPAC—
SMILESNC(=O)[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.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H31Cl2F3N2O4.C24H20Cl2F3NO3.C6H12N2O2/c32-17-5-6-20-22(9-17)38-28(41)31(20)25(18-2-1-3-21(33)26(18)36)19(10-30(31)12-29(13-30,14-34)15-35)23(39)8-16-4-7-24(27(37)40)42-11-16;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;7-4-1-2-5(6(8)9)10-3-4/h1-3,5-6,9,16,19,24-25H,4,7-8,10-15H2,(H2,37,40)(H,38,41);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);4-5H,1-3,7H2,(H2,8,9)/t16-,19-,24-,25-,31+;14-,18+,24-;4-,5+/m011/s1
InChIKeyFQNUTOCNGJFWAT-SUZONAMCSA-N
MW1266.00 g/mol
LogP10.97
Rot. Bonds12

About CID 158111946

CID 158111946 (PubChem CID 158111946) has the molecular formula C61H63Cl4F6N5O9 and a molecular weight of 1266.00 g/mol.

Molecular Properties

Compound NameCID 158111946
PubChem CID158111946
Molecular FormulaC61H63Cl4F6N5O9
Molecular Weight1266.00 g/mol
Exact Mass1263.33
IUPAC Name—
SMILESNC(=O)[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.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H31Cl2F3N2O4.C24H20Cl2F3NO3.C6H12N2O2/c32-17-5-6-20-22(9-17)38-28(41)31(20)25(18-2-1-3-21(33)26(18)36)19(10-30(31)12-29(13-30,14-34)15-35)23(39)8-16-4-7-24(27(37)40)42-11-16;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;7-4-1-2-5(6(8)9)10-3-4/h1-3,5-6,9,16,19,24-25H,4,7-8,10-15H2,(H2,37,40)(H,38,41);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);4-5H,1-3,7H2,(H2,8,9)/t16-,19-,24-,25-,31+;14-,18+,24-;4-,5+/m011/s1
InChIKeyFQNUTOCNGJFWAT-SUZONAMCSA-N
XLogP10.97
TPSA243.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.00
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 158111946?
The IUPAC name of CID 158111946 (CID 158111946) is not available.
What is the SMILES notation for CID 158111946?
The canonical SMILES for CID 158111946 is NC(=O)[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.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 158111946?
The InChIKey is FQNUTOCNGJFWAT-SUZONAMCSA-N. The full InChI is InChI=1S/C31H31Cl2F3N2O4.C24H20Cl2F3NO3.C6H12N2O2/c32-17-5-6-20-22(9-17)38-28(41)31(20)25(18-2-1-3-21(33)26(18)36)19(10-30(31)12-29(13-30,14-34)15-35)23(39)8-16-4-7-24(27(37)40)42-11-16;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;7-4-1-2-5(6(8)9)10-3-4/h1-3,5-6,9,16,19,24-25H,4,7-8,10-15H2,(H2,37,40)(H,38,41);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);4-5H,1-3,7H2,(H2,8,9)/t16-,19-,24-,25-,31+;14-,18+,24-;4-,5+/m011/s1.
What are the key properties of CID 158111946?
CID 158111946 has a molecular weight of 1266.00 g/mol, XLogP of 10.97, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158111946 is sourced from PubChem (CID 158111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).