[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C86H86Cl6F12N16O3 — CID 87397940

IUPAC[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccncc3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ncccn3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C29H29Cl2F4N5O.C28H28Cl2F4N6O/c1-37(16-19-2-4-23(26(32)14-19)29(33,34)35)27-18-40(17-22(27)20-3-5-24(30)25(31)15-20)28(41)39-12-10-38(11-13-39)21-6-8-36-9-7-21;1-37(16-19-5-7-22(25(32)14-19)29(33,34)35)26-18-40(17-21(26)20-6-8-23(30)24(31)15-20)28(41)39-12-10-38(11-13-39)27-4-2-3-9-36-27;1-37(15-18-3-5-21(24(31)13-18)28(32,33)34)25-17-40(16-20(25)19-4-6-22(29)23(30)14-19)27(41)39-11-9-38(10-12-39)26-35-7-2-8-36-26/h2-9,14-15,22,27H,10-13,16-18H2,1H3;2-9,14-15,21,26H,10-13,16-18H2,1H3;2-8,13-14,20,25H,9-12,15-17H2,1H3
InChIKeyRYTCWGOIQNMIDU-UHFFFAOYSA-N
MW1832.44 g/mol
LogP18.56
Rot. Bonds15

About [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 87397940) has the molecular formula C86H86Cl6F12N16O3 and a molecular weight of 1832.44 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID87397940
Molecular FormulaC86H86Cl6F12N16O3
Molecular Weight1832.44 g/mol
Exact Mass1828.50
IUPAC Name[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccncc3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ncccn3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C29H29Cl2F4N5O.C28H28Cl2F4N6O/c1-37(16-19-2-4-23(26(32)14-19)29(33,34)35)27-18-40(17-22(27)20-3-5-24(30)25(31)15-20)28(41)39-12-10-38(11-13-39)21-6-8-36-9-7-21;1-37(16-19-5-7-22(25(32)14-19)29(33,34)35)26-18-40(17-21(26)20-6-8-23(30)24(31)15-20)28(41)39-12-10-38(11-13-39)27-4-2-3-9-36-27;1-37(15-18-3-5-21(24(31)13-18)28(32,33)34)25-17-40(16-20(25)19-4-6-22(29)23(30)14-19)27(41)39-11-9-38(10-12-39)26-35-7-2-8-36-26/h2-9,14-15,22,27H,10-13,16-18H2,1H3;2-9,14-15,21,26H,10-13,16-18H2,1H3;2-8,13-14,20,25H,9-12,15-17H2,1H3
InChIKeyRYTCWGOIQNMIDU-UHFFFAOYSA-N
XLogP18.56
TPSA141.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.44
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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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-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 87397940) is [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ccncc3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3ncccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RYTCWGOIQNMIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29Cl2F4N5O.C28H28Cl2F4N6O/c1-37(16-19-2-4-23(26(32)14-19)29(33,34)35)27-18-40(17-22(27)20-3-5-24(30)25(31)15-20)28(41)39-12-10-38(11-13-39)21-6-8-36-9-7-21;1-37(16-19-5-7-22(25(32)14-19)29(33,34)35)26-18-40(17-21(26)20-6-8-23(30)24(31)15-20)28(41)39-12-10-38(11-13-39)27-4-2-3-9-36-27;1-37(15-18-3-5-21(24(31)13-18)28(32,33)34)25-17-40(16-20(25)19-4-6-22(29)23(30)14-19)27(41)39-11-9-38(10-12-39)26-35-7-2-8-36-26/h2-9,14-15,22,27H,10-13,16-18H2,1H3;2-9,14-15,21,26H,10-13,16-18H2,1H3;2-8,13-14,20,25H,9-12,15-17H2,1H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 1832.44 g/mol, XLogP of 18.56, 15 rotatable bonds, 0 hydrogen bond donors, and 13 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-pyridin-2-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 87397940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).