2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile

C20H16F3N5O — CID 175144716

IUPAC2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1n1cnc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)29-16-4-1-3-14(9-16)17-10-15(6-7-25-17)18-11-28(13-26-18)19-5-2-8-27(19)12-24/h1,3-4,6-7,9-11,13,19H,2,5,8H2
InChIKeyAACLNSGCPJLKLN-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.59
Rot. Bonds4

About 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile

2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile (PubChem CID 175144716) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile
PubChem CID175144716
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1n1cnc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)29-16-4-1-3-14(9-16)17-10-15(6-7-25-17)18-11-28(13-26-18)19-5-2-8-27(19)12-24/h1,3-4,6-7,9-11,13,19H,2,5,8H2
InChIKeyAACLNSGCPJLKLN-UHFFFAOYSA-N
XLogP4.59
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909159
4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 89389528
N-cyclohexyl-N-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-1-carboxamide
CID 66682353
2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 134627473
(3R)-1-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99928309
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
N-pyrrolidin-3-yl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909169
3-iodo-6-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine
CID 164888690
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]-3-(trifluoromethoxy)benzamide
CID 91887797
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
CID 156881467
4-(1-methylpiperidin-3-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135860413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile (CID 175144716) is 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile is N#CN1CCCC1n1cnc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)c2)c1.
What is the InChIKey of 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile?
The InChIKey is AACLNSGCPJLKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)29-16-4-1-3-14(9-16)17-10-15(6-7-25-17)18-11-28(13-26-18)19-5-2-8-27(19)12-24/h1,3-4,6-7,9-11,13,19H,2,5,8H2.
What are the key properties of 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile?
2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]imidazol-1-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 175144716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).