CID 71020645

C30H25Cl2F2N3O4 — CID 71020645

IUPAC—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H25Cl2F2N3O4/c31-16-8-9-18-22(14-16)36-28(41)30(18)23(17-5-4-6-19(32)24(17)34)25(37-29(30)11-2-1-3-12-29)26(38)35-21-10-7-15(27(39)40)13-20(21)33/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1
InChIKeyLCUYAMKESYPQRA-LOLKONATSA-N
MW600.45 g/mol
LogP6.26
Rot. Bonds4

About CID 71020645

CID 71020645 (PubChem CID 71020645) has the molecular formula C30H25Cl2F2N3O4 and a molecular weight of 600.45 g/mol.

Molecular Properties

Compound NameCID 71020645
PubChem CID71020645
Molecular FormulaC30H25Cl2F2N3O4
Molecular Weight600.45 g/mol
Exact Mass599.12
IUPAC Name—
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H25Cl2F2N3O4/c31-16-8-9-18-22(14-16)36-28(41)30(18)23(17-5-4-6-19(32)24(17)34)25(37-29(30)11-2-1-3-12-29)26(38)35-21-10-7-15(27(39)40)13-20(21)33/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1
InChIKeyLCUYAMKESYPQRA-LOLKONATSA-N
XLogP6.26
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.45
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71020645?
The IUPAC name of CID 71020645 (CID 71020645) is not available.
What is the SMILES notation for CID 71020645?
The canonical SMILES for CID 71020645 is O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of CID 71020645?
The InChIKey is LCUYAMKESYPQRA-LOLKONATSA-N. The full InChI is InChI=1S/C30H25Cl2F2N3O4/c31-16-8-9-18-22(14-16)36-28(41)30(18)23(17-5-4-6-19(32)24(17)34)25(37-29(30)11-2-1-3-12-29)26(38)35-21-10-7-15(27(39)40)13-20(21)33/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1.
What are the key properties of CID 71020645?
CID 71020645 has a molecular weight of 600.45 g/mol, XLogP of 6.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020645 is sourced from PubChem (CID 71020645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).