[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol

C27H26ClF3N4O — CID 155044491

IUPAC[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol
SMILESCN(C)CCNC(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C27H26ClF3N4O/c1-34(2)17-16-33-26(36)20-7-5-18(6-8-20)23-13-14-24(19-9-11-21(28)12-10-19)35(23)25-22(27(29,30)31)4-3-15-32-25/h3-15,26,33,36H,16-17H2,1-2H3
InChIKeyJMJZQBXBFQEYEV-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.02
Rot. Bonds8

About [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol

[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol (PubChem CID 155044491) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol
PubChem CID155044491
Molecular FormulaC27H26ClF3N4O
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Name[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol
SMILESCN(C)CCNC(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C27H26ClF3N4O/c1-34(2)17-16-33-26(36)20-7-5-18(6-8-20)23-13-14-24(19-9-11-21(28)12-10-19)35(23)25-22(27(29,30)31)4-3-15-32-25/h3-15,26,33,36H,16-17H2,1-2H3
InChIKeyJMJZQBXBFQEYEV-UHFFFAOYSA-N
XLogP6.02
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol?
The IUPAC name of [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol (CID 155044491) is [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol is CN(C)CCNC(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol?
The InChIKey is JMJZQBXBFQEYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c1-34(2)17-16-33-26(36)20-7-5-18(6-8-20)23-13-14-24(19-9-11-21(28)12-10-19)35(23)25-22(27(29,30)31)4-3-15-32-25/h3-15,26,33,36H,16-17H2,1-2H3.
What are the key properties of [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol?
[4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol has a molecular weight of 514.98 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]phenyl]-[2-(dimethylamino)ethylamino]methanol is sourced from PubChem (CID 155044491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).