1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine

C32H37ClF4N6 — CID 134273866

IUPAC1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cccc(N2CC(CC(c3ccc(Cl)cc3)N3CCNCC3)C(N3CCN(c4cccc(C(F)(F)F)n4)CC3)C2)c1
InChIInChI=1S/C32H37ClF4N6/c33-25-9-7-23(8-10-25)28(40-13-11-38-12-14-40)19-24-21-43(27-4-1-3-26(34)20-27)22-29(24)41-15-17-42(18-16-41)31-6-2-5-30(39-31)32(35,36)37/h1-10,20,24,28-29,38H,11-19,21-22H2
InChIKeyXVCQTXFRZNPTPU-UHFFFAOYSA-N
MW617.14 g/mol
LogP5.56
Rot. Bonds7

About 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine

1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 134273866) has the molecular formula C32H37ClF4N6 and a molecular weight of 617.14 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID134273866
Molecular FormulaC32H37ClF4N6
Molecular Weight617.14 g/mol
Exact Mass616.27
IUPAC Name1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cccc(N2CC(CC(c3ccc(Cl)cc3)N3CCNCC3)C(N3CCN(c4cccc(C(F)(F)F)n4)CC3)C2)c1
InChIInChI=1S/C32H37ClF4N6/c33-25-9-7-23(8-10-25)28(40-13-11-38-12-14-40)19-24-21-43(27-4-1-3-26(34)20-27)22-29(24)41-15-17-42(18-16-41)31-6-2-5-30(39-31)32(35,36)37/h1-10,20,24,28-29,38H,11-19,21-22H2
InChIKeyXVCQTXFRZNPTPU-UHFFFAOYSA-N
XLogP5.56
TPSA37.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.14
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine (CID 134273866) is 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine is Fc1cccc(N2CC(CC(c3ccc(Cl)cc3)N3CCNCC3)C(N3CCN(c4cccc(C(F)(F)F)n4)CC3)C2)c1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is XVCQTXFRZNPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF4N6/c33-25-9-7-23(8-10-25)28(40-13-11-38-12-14-40)19-24-21-43(27-4-1-3-26(34)20-27)22-29(24)41-15-17-42(18-16-41)31-6-2-5-30(39-31)32(35,36)37/h1-10,20,24,28-29,38H,11-19,21-22H2.
What are the key properties of 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 617.14 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)-2-piperazin-1-ylethyl]-1-(3-fluorophenyl)pyrrolidin-3-yl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 134273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).