3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile

C30H25F5N4O — CID 163600100

IUPAC3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile
SMILESCC(F)(F)c1ccc(C(Cc2ccccc2)(NC(O)Nc2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C30H25F5N4O/c1-28(31,32)24-13-14-26(37-19-24)29(17-20-7-3-2-4-8-20,22-10-6-11-23(16-22)30(33,34)35)39-27(40)38-25-12-5-9-21(15-25)18-36/h2-16,19,27,38-40H,17H2,1H3
InChIKeyGWWBEKHBVCBJHV-UHFFFAOYSA-N
MW552.55 g/mol
LogP6.55
Rot. Bonds9

About 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile

3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile (PubChem CID 163600100) has the molecular formula C30H25F5N4O and a molecular weight of 552.55 g/mol. Its IUPAC name is 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile
PubChem CID163600100
Molecular FormulaC30H25F5N4O
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC Name3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile
SMILESCC(F)(F)c1ccc(C(Cc2ccccc2)(NC(O)Nc2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C30H25F5N4O/c1-28(31,32)24-13-14-26(37-19-24)29(17-20-7-3-2-4-8-20,22-10-6-11-23(16-22)30(33,34)35)39-27(40)38-25-12-5-9-21(15-25)18-36/h2-16,19,27,38-40H,17H2,1H3
InChIKeyGWWBEKHBVCBJHV-UHFFFAOYSA-N
XLogP6.55
TPSA80.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920604
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
1-(4-cyanophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58921600
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809
1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)phenyl]-N-methyl-2-phenylethanamine
CID 143474285
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 58920064
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 58919933
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
[[1-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-phenylethyl]amino]-(cyclopentylamino)methanol
CID 89360463
1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920941
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
CID 58921184

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile?
The IUPAC name of 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile (CID 163600100) is 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile.
What is the SMILES notation for 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile?
The canonical SMILES for 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile is CC(F)(F)c1ccc(C(Cc2ccccc2)(NC(O)Nc2cccc(C#N)c2)c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile?
The InChIKey is GWWBEKHBVCBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N4O/c1-28(31,32)24-13-14-26(37-19-24)29(17-20-7-3-2-4-8-20,22-10-6-11-23(16-22)30(33,34)35)39-27(40)38-25-12-5-9-21(15-25)18-36/h2-16,19,27,38-40H,17H2,1H3.
What are the key properties of 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile?
3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile has a molecular weight of 552.55 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-hydroxymethyl]amino]benzonitrile is sourced from PubChem (CID 163600100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).