CID 167005695

C31H35Cl2F3N4O4 — CID 167005695

IUPAC—
SMILESC=C(Cl)/C=C\C=C(/F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NCC)OC2)NC2(CC(CF)(CF)C2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H35Cl2F3N4O4/c1-3-37-26(41)23-10-8-19(12-44-23)38-27(42)25-24(21(36)6-4-5-17(2)32)31(30(40-25)13-29(14-30,15-34)16-35)20-9-7-18(33)11-22(20)39-28(31)43/h4-7,9,11,19,23-25,40H,2-3,8,10,12-16H2,1H3,(H,37,41)(H,38,42)(H,39,43)/b5-4-,21-6-/t19-,23+,24+,25-,31-/m1/s1
InChIKeyYQEMZMJTOZRNCO-LKGLGSLBSA-N
MW655.55 g/mol
LogP4.54
Rot. Bonds9

About CID 167005695

CID 167005695 (PubChem CID 167005695) has the molecular formula C31H35Cl2F3N4O4 and a molecular weight of 655.55 g/mol.

Molecular Properties

Compound NameCID 167005695
PubChem CID167005695
Molecular FormulaC31H35Cl2F3N4O4
Molecular Weight655.55 g/mol
Exact Mass654.20
IUPAC Name—
SMILESC=C(Cl)/C=C\C=C(/F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NCC)OC2)NC2(CC(CF)(CF)C2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H35Cl2F3N4O4/c1-3-37-26(41)23-10-8-19(12-44-23)38-27(42)25-24(21(36)6-4-5-17(2)32)31(30(40-25)13-29(14-30,15-34)16-35)20-9-7-18(33)11-22(20)39-28(31)43/h4-7,9,11,19,23-25,40H,2-3,8,10,12-16H2,1H3,(H,37,41)(H,38,42)(H,39,43)/b5-4-,21-6-/t19-,23+,24+,25-,31-/m1/s1
InChIKeyYQEMZMJTOZRNCO-LKGLGSLBSA-N
XLogP4.54
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.55
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167005695?
The IUPAC name of CID 167005695 (CID 167005695) is not available.
What is the SMILES notation for CID 167005695?
The canonical SMILES for CID 167005695 is C=C(Cl)/C=C\C=C(/F)[C@H]1[C@H](C(=O)N[C@@H]2CC[C@@H](C(=O)NCC)OC2)NC2(CC(CF)(CF)C2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of CID 167005695?
The InChIKey is YQEMZMJTOZRNCO-LKGLGSLBSA-N. The full InChI is InChI=1S/C31H35Cl2F3N4O4/c1-3-37-26(41)23-10-8-19(12-44-23)38-27(42)25-24(21(36)6-4-5-17(2)32)31(30(40-25)13-29(14-30,15-34)16-35)20-9-7-18(33)11-22(20)39-28(31)43/h4-7,9,11,19,23-25,40H,2-3,8,10,12-16H2,1H3,(H,37,41)(H,38,42)(H,39,43)/b5-4-,21-6-/t19-,23+,24+,25-,31-/m1/s1.
What are the key properties of CID 167005695?
CID 167005695 has a molecular weight of 655.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167005695 is sourced from PubChem (CID 167005695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).