CID 167537576

C52H54Cl2FN5O7 — CID 167537576

IUPAC—
SMILESC=C1CCC(N2Cc3c(CCCOCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C52H54Cl2FN5O7/c1-31-15-22-42(47(62)56-31)60-30-38-32(9-5-11-36(38)49(60)64)10-7-25-66-27-28-67-26-8-14-43(61)33-16-19-35(20-17-33)57-48(63)46-44(37-12-6-13-40(54)45(37)55)52(51(59-46)23-3-2-4-24-51)39-21-18-34(53)29-41(39)58-50(52)65/h5-6,9,11-13,16-21,29,42,44,46,59H,1-4,7-8,10,14-15,22-28,30H2,(H,56,62)(H,57,63)(H,58,65)/t42?,44-,46+,52+/m0/s1
InChIKeySNWFAHZUCZQTQJ-UYUIKUOOSA-N
MW950.94 g/mol
LogP8.80
Rot. Bonds16

About CID 167537576

CID 167537576 (PubChem CID 167537576) has the molecular formula C52H54Cl2FN5O7 and a molecular weight of 950.94 g/mol.

Molecular Properties

Compound NameCID 167537576
PubChem CID167537576
Molecular FormulaC52H54Cl2FN5O7
Molecular Weight950.94 g/mol
Exact Mass949.34
IUPAC Name—
SMILESC=C1CCC(N2Cc3c(CCCOCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C52H54Cl2FN5O7/c1-31-15-22-42(47(62)56-31)60-30-38-32(9-5-11-36(38)49(60)64)10-7-25-66-27-28-67-26-8-14-43(61)33-16-19-35(20-17-33)57-48(63)46-44(37-12-6-13-40(54)45(37)55)52(51(59-46)23-3-2-4-24-51)39-21-18-34(53)29-41(39)58-50(52)65/h5-6,9,11-13,16-21,29,42,44,46,59H,1-4,7-8,10,14-15,22-28,30H2,(H,56,62)(H,57,63)(H,58,65)/t42?,44-,46+,52+/m0/s1
InChIKeySNWFAHZUCZQTQJ-UYUIKUOOSA-N
XLogP8.80
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.94
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167537576?
The IUPAC name of CID 167537576 (CID 167537576) is not available.
What is the SMILES notation for CID 167537576?
The canonical SMILES for CID 167537576 is C=C1CCC(N2Cc3c(CCCOCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 167537576?
The InChIKey is SNWFAHZUCZQTQJ-UYUIKUOOSA-N. The full InChI is InChI=1S/C52H54Cl2FN5O7/c1-31-15-22-42(47(62)56-31)60-30-38-32(9-5-11-36(38)49(60)64)10-7-25-66-27-28-67-26-8-14-43(61)33-16-19-35(20-17-33)57-48(63)46-44(37-12-6-13-40(54)45(37)55)52(51(59-46)23-3-2-4-24-51)39-21-18-34(53)29-41(39)58-50(52)65/h5-6,9,11-13,16-21,29,42,44,46,59H,1-4,7-8,10,14-15,22-28,30H2,(H,56,62)(H,57,63)(H,58,65)/t42?,44-,46+,52+/m0/s1.
What are the key properties of CID 167537576?
CID 167537576 has a molecular weight of 950.94 g/mol, XLogP of 8.80, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167537576 is sourced from PubChem (CID 167537576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).