[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C28H35Cl2F4N5O — CID 75148667

IUPAC[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C28H35Cl2F4N5O/c1-35(2)8-9-37-10-12-38(13-11-37)27(40)39-17-21(20-5-7-23(29)24(30)15-20)26(18-39)36(3)16-19-4-6-22(25(31)14-19)28(32,33)34/h4-7,14-15,21,26H,8-13,16-18H2,1-3H3
InChIKeyZCFMKLWEPWFMJW-UHFFFAOYSA-N
MW604.52 g/mol
LogP5.35
Rot. Bonds7

About [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 75148667) has the molecular formula C28H35Cl2F4N5O and a molecular weight of 604.52 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID75148667
Molecular FormulaC28H35Cl2F4N5O
Molecular Weight604.52 g/mol
Exact Mass603.22
IUPAC Name[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C28H35Cl2F4N5O/c1-35(2)8-9-37-10-12-38(13-11-37)27(40)39-17-21(20-5-7-23(29)24(30)15-20)26(18-39)36(3)16-19-4-6-22(25(31)14-19)28(32,33)34/h4-7,14-15,21,26H,8-13,16-18H2,1-3H3
InChIKeyZCFMKLWEPWFMJW-UHFFFAOYSA-N
XLogP5.35
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone 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 [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 75148667) is [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is CN(C)CCN1CCN(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)C(N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is ZCFMKLWEPWFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2F4N5O/c1-35(2)8-9-37-10-12-38(13-11-37)27(40)39-17-21(20-5-7-23(29)24(30)15-20)26(18-39)36(3)16-19-4-6-22(25(31)14-19)28(32,33)34/h4-7,14-15,21,26H,8-13,16-18H2,1-3H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 604.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 75148667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).