CID 171787113

C17H16CsF4N2O2 — CID 171787113

IUPAC—
SMILESCC(Oc1cc(CNC(=O)Cc2cccc(F)c2)ccn1)C(F)(F)F.[Cs]
InChIInChI=1S/C17H16F4N2O2.Cs/c1-11(17(19,20)21)25-16-9-13(5-6-22-16)10-23-15(24)8-12-3-2-4-14(18)7-12;/h2-7,9,11H,8,10H2,1H3,(H,23,24);
InChIKeyDCUNFZUYOHQHGV-UHFFFAOYSA-N
MW489.22 g/mol
LogP3.03
Rot. Bonds6

About CID 171787113

CID 171787113 (PubChem CID 171787113) has the molecular formula C17H16CsF4N2O2 and a molecular weight of 489.22 g/mol.

Molecular Properties

Compound NameCID 171787113
PubChem CID171787113
Molecular FormulaC17H16CsF4N2O2
Molecular Weight489.22 g/mol
Exact Mass489.02
IUPAC Name—
SMILESCC(Oc1cc(CNC(=O)Cc2cccc(F)c2)ccn1)C(F)(F)F.[Cs]
InChIInChI=1S/C17H16F4N2O2.Cs/c1-11(17(19,20)21)25-16-9-13(5-6-22-16)10-23-15(24)8-12-3-2-4-14(18)7-12;/h2-7,9,11H,8,10H2,1H3,(H,23,24);
InChIKeyDCUNFZUYOHQHGV-UHFFFAOYSA-N
XLogP3.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-(3-fluorophenyl)-N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]acetamide
CID 171787042
2-(3-fluorophenyl)-N-[[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]methyl]acetamide
CID 171787172
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368
2-(5-fluoro-2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787141
3-[(2-ethoxy-4-pyridinyl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78889802
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
2-(3-methoxyphenyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]acetamide
CID 55707019
2-(3-fluorophenyl)-N-[2-oxo-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]ethyl]acetamide
CID 55791258
N-butan-2-yl-3-[[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]methyl]benzamide
CID 55870074
2-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide;hydrochloride
CID 66718908
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047

Frequently Asked Questions

What is the IUPAC name of CID 171787113?
The IUPAC name of CID 171787113 (CID 171787113) is not available.
What is the SMILES notation for CID 171787113?
The canonical SMILES for CID 171787113 is CC(Oc1cc(CNC(=O)Cc2cccc(F)c2)ccn1)C(F)(F)F.[Cs].
What is the InChIKey of CID 171787113?
The InChIKey is DCUNFZUYOHQHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O2.Cs/c1-11(17(19,20)21)25-16-9-13(5-6-22-16)10-23-15(24)8-12-3-2-4-14(18)7-12;/h2-7,9,11H,8,10H2,1H3,(H,23,24);.
What are the key properties of CID 171787113?
CID 171787113 has a molecular weight of 489.22 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171787113 is sourced from PubChem (CID 171787113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).