2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C58H56Cl4F8N12O2 — CID 87389427

IUPAC2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3cnccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(c3ncccc3C#N)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H28Cl2F4N6O.C28H28Cl2F4N6O/c1-39(16-19-4-6-23(26(33)13-19)30(34,35)36)27-18-42(17-22(27)20-5-7-24(31)25(32)14-20)29(43)41-11-9-40(10-12-41)28-21(15-37)3-2-8-38-28;1-37(15-18-2-4-21(24(31)12-18)28(32,33)34)25-17-40(16-20(25)19-3-5-22(29)23(30)13-19)27(41)39-10-8-38(9-11-39)26-14-35-6-7-36-26/h2-8,13-14,22,27H,9-12,16-18H2,1H3;2-7,12-14,20,25H,8-11,15-17H2,1H3/t22-,27+;/m1./s1
InChIKeyYCTPKDPBSKQEFB-LQUOVJPVSA-N
MW1246.96 g/mol
LogP12.04
Rot. Bonds10

About 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 87389427) has the molecular formula C58H56Cl4F8N12O2 and a molecular weight of 1246.96 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID87389427
Molecular FormulaC58H56Cl4F8N12O2
Molecular Weight1246.96 g/mol
Exact Mass1244.33
IUPAC Name2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3cnccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(c3ncccc3C#N)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H28Cl2F4N6O.C28H28Cl2F4N6O/c1-39(16-19-4-6-23(26(33)13-19)30(34,35)36)27-18-42(17-22(27)20-5-7-24(31)25(32)14-20)29(43)41-11-9-40(10-12-41)28-21(15-37)3-2-8-38-28;1-37(15-18-2-4-21(24(31)12-18)28(32,33)34)25-17-40(16-20(25)19-3-5-22(29)23(30)13-19)27(41)39-10-8-38(9-11-39)26-14-35-6-7-36-26/h2-8,13-14,22,27H,9-12,16-18H2,1H3;2-7,12-14,20,25H,8-11,15-17H2,1H3/t22-,27+;/m1./s1
InChIKeyYCTPKDPBSKQEFB-LQUOVJPVSA-N
XLogP12.04
TPSA122.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.96
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 87314249
[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59312442
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 87313937
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxypyrazin-2-yl)methanone
CID 143971870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 87389427) is 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(c3cnccn3)CC2)CC1c1ccc(Cl)c(Cl)c1.CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(c3ncccc3C#N)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is YCTPKDPBSKQEFB-LQUOVJPVSA-N. The full InChI is InChI=1S/C30H28Cl2F4N6O.C28H28Cl2F4N6O/c1-39(16-19-4-6-23(26(33)13-19)30(34,35)36)27-18-42(17-22(27)20-5-7-24(31)25(32)14-20)29(43)41-11-9-40(10-12-41)28-21(15-37)3-2-8-38-28;1-37(15-18-2-4-21(24(31)12-18)28(32,33)34)25-17-40(16-20(25)19-3-5-22(29)23(30)13-19)27(41)39-10-8-38(9-11-39)26-14-35-6-7-36-26/h2-8,13-14,22,27H,9-12,16-18H2,1H3;2-7,12-14,20,25H,8-11,15-17H2,1H3/t22-,27+;/m1./s1.
What are the key properties of 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 1246.96 g/mol, XLogP of 12.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile;[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 87389427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).