CID 167701315

C47H45Cl2FN6O5 — CID 167701315

IUPAC—
SMILESC=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cc3)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C47H45Cl2FN6O5/c1-26-31-10-5-9-27(33(31)25-56(26)37-19-20-38(57)54-43(37)59)8-3-2-4-23-51-42(58)28-13-16-30(17-14-28)52-44(60)41-39(32-11-6-12-35(49)40(32)50)47(46(55-41)21-7-22-46)34-18-15-29(48)24-36(34)53-45(47)61/h5-6,9-18,24,37,39,41,55H,1-4,7-8,19-23,25H2,(H,51,58)(H,52,60)(H,53,61)(H,54,57,59)/t37?,39-,41+,47+/m0/s1
InChIKeyNXJRTXGXCZCEHA-NVPMELFWSA-N
MW863.82 g/mol
LogP7.37
Rot. Bonds11

About CID 167701315

CID 167701315 (PubChem CID 167701315) has the molecular formula C47H45Cl2FN6O5 and a molecular weight of 863.82 g/mol.

Molecular Properties

Compound NameCID 167701315
PubChem CID167701315
Molecular FormulaC47H45Cl2FN6O5
Molecular Weight863.82 g/mol
Exact Mass862.28
IUPAC Name—
SMILESC=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cc3)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C47H45Cl2FN6O5/c1-26-31-10-5-9-27(33(31)25-56(26)37-19-20-38(57)54-43(37)59)8-3-2-4-23-51-42(58)28-13-16-30(17-14-28)52-44(60)41-39(32-11-6-12-35(49)40(32)50)47(46(55-41)21-7-22-46)34-18-15-29(48)24-36(34)53-45(47)61/h5-6,9-18,24,37,39,41,55H,1-4,7-8,19-23,25H2,(H,51,58)(H,52,60)(H,53,61)(H,54,57,59)/t37?,39-,41+,47+/m0/s1
InChIKeyNXJRTXGXCZCEHA-NVPMELFWSA-N
XLogP7.37
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.82
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 170673400
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]pentylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
CID 167533585

Frequently Asked Questions

What is the IUPAC name of CID 167701315?
The IUPAC name of CID 167701315 (CID 167701315) is not available.
What is the SMILES notation for CID 167701315?
The canonical SMILES for CID 167701315 is C=C1c2cccc(CCCCCNC(=O)c3ccc(NC(=O)[C@@H]4NC5(CCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cc3)c2CN1C1CCC(=O)NC1=O.
What is the InChIKey of CID 167701315?
The InChIKey is NXJRTXGXCZCEHA-NVPMELFWSA-N. The full InChI is InChI=1S/C47H45Cl2FN6O5/c1-26-31-10-5-9-27(33(31)25-56(26)37-19-20-38(57)54-43(37)59)8-3-2-4-23-51-42(58)28-13-16-30(17-14-28)52-44(60)41-39(32-11-6-12-35(49)40(32)50)47(46(55-41)21-7-22-46)34-18-15-29(48)24-36(34)53-45(47)61/h5-6,9-18,24,37,39,41,55H,1-4,7-8,19-23,25H2,(H,51,58)(H,52,60)(H,53,61)(H,54,57,59)/t37?,39-,41+,47+/m0/s1.
What are the key properties of CID 167701315?
CID 167701315 has a molecular weight of 863.82 g/mol, XLogP of 7.37, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167701315 is sourced from PubChem (CID 167701315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).