CID 170520168

C31H36F3KN2O5 — CID 170520168

IUPAC—
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)COc3ccccc3)[C@H]2CO[C@@H]2CC[C-]3C[C@H]3C2)cc1.[K+]
InChIInChI=1S/C31H36F3N2O5.K/c1-20-14-27(35(30(38)31(32,33)34)17-21-8-11-24(39-2)12-9-21)28(18-40-26-13-10-22-15-23(22)16-26)36(20)29(37)19-41-25-6-4-3-5-7-25;/h3-9,11-12,20,23,26-28H,10,13-19H2,1-2H3;/q-1;+1/t20-,23+,26-,27+,28+;/m1./s1
InChIKeyWAGXTIWDPJSGGF-XXGFPHRRSA-N
MW612.73 g/mol
LogP2.19
Rot. Bonds10

About CID 170520168

CID 170520168 (PubChem CID 170520168) has the molecular formula C31H36F3KN2O5 and a molecular weight of 612.73 g/mol.

Molecular Properties

Compound NameCID 170520168
PubChem CID170520168
Molecular FormulaC31H36F3KN2O5
Molecular Weight612.73 g/mol
Exact Mass612.22
IUPAC Name—
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)COc3ccccc3)[C@H]2CO[C@@H]2CC[C-]3C[C@H]3C2)cc1.[K+]
InChIInChI=1S/C31H36F3N2O5.K/c1-20-14-27(35(30(38)31(32,33)34)17-21-8-11-24(39-2)12-9-21)28(18-40-26-13-10-22-15-23(22)16-26)36(20)29(37)19-41-25-6-4-3-5-7-25;/h3-9,11-12,20,23,26-28H,10,13-19H2,1-2H3;/q-1;+1/t20-,23+,26-,27+,28+;/m1./s1
InChIKeyWAGXTIWDPJSGGF-XXGFPHRRSA-N
XLogP2.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 170520168 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
CID 162782286
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919
2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide
CID 162782253
propan-2-yl (2R,3S,5S)-5-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054701
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631044
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 155046025
propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
2-(4-benzoylphenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 9202236
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034

Frequently Asked Questions

What is the IUPAC name of CID 170520168?
The IUPAC name of CID 170520168 (CID 170520168) is not available.
What is the SMILES notation for CID 170520168?
The canonical SMILES for CID 170520168 is COc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)COc3ccccc3)[C@H]2CO[C@@H]2CC[C-]3C[C@H]3C2)cc1.[K+].
What is the InChIKey of CID 170520168?
The InChIKey is WAGXTIWDPJSGGF-XXGFPHRRSA-N. The full InChI is InChI=1S/C31H36F3N2O5.K/c1-20-14-27(35(30(38)31(32,33)34)17-21-8-11-24(39-2)12-9-21)28(18-40-26-13-10-22-15-23(22)16-26)36(20)29(37)19-41-25-6-4-3-5-7-25;/h3-9,11-12,20,23,26-28H,10,13-19H2,1-2H3;/q-1;+1/t20-,23+,26-,27+,28+;/m1./s1.
What are the key properties of CID 170520168?
CID 170520168 has a molecular weight of 612.73 g/mol, XLogP of 2.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170520168 is sourced from PubChem (CID 170520168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).