CID 71020641

C31H28Cl2FN3O5 — CID 71020641

IUPAC—
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H28Cl2FN3O5/c1-42-23-14-16(28(39)40)8-11-21(23)35-27(38)26-24(18-6-5-7-20(33)25(18)34)31(30(37-26)12-3-2-4-13-30)19-10-9-17(32)15-22(19)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
InChIKeyBWIALTALKVTEJS-UZXRVZLOSA-N
MW612.49 g/mol
LogP6.13
Rot. Bonds5

About CID 71020641

CID 71020641 (PubChem CID 71020641) has the molecular formula C31H28Cl2FN3O5 and a molecular weight of 612.49 g/mol.

Molecular Properties

Compound NameCID 71020641
PubChem CID71020641
Molecular FormulaC31H28Cl2FN3O5
Molecular Weight612.49 g/mol
Exact Mass611.14
IUPAC Name—
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H28Cl2FN3O5/c1-42-23-14-16(28(39)40)8-11-21(23)35-27(38)26-24(18-6-5-7-20(33)25(18)34)31(30(37-26)12-3-2-4-13-30)19-10-9-17(32)15-22(19)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1
InChIKeyBWIALTALKVTEJS-UZXRVZLOSA-N
XLogP6.13
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.49
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71020641?
The IUPAC name of CID 71020641 (CID 71020641) is not available.
What is the SMILES notation for CID 71020641?
The canonical SMILES for CID 71020641 is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 71020641?
The InChIKey is BWIALTALKVTEJS-UZXRVZLOSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O5/c1-42-23-14-16(28(39)40)8-11-21(23)35-27(38)26-24(18-6-5-7-20(33)25(18)34)31(30(37-26)12-3-2-4-13-30)19-10-9-17(32)15-22(19)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1.
What are the key properties of CID 71020641?
CID 71020641 has a molecular weight of 612.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020641 is sourced from PubChem (CID 71020641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).