1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C35H43F6N5O2 — CID 58603183

IUPAC1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C35H43F6N5O2/c36-34(37,38)27-19-26(20-28(21-27)35(39,40)41)33(48)46-13-9-29(22-31(46)18-25-6-2-1-3-7-25)43-14-16-44(17-15-43)30-8-12-45(23-30)32(47)24-42-10-4-5-11-42/h1-3,6-7,19-21,29-31H,4-5,8-18,22-24H2
InChIKeyWJHDQIBVZQTWIP-UHFFFAOYSA-N
MW679.75 g/mol
LogP5.25
Rot. Bonds7

About 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 58603183) has the molecular formula C35H43F6N5O2 and a molecular weight of 679.75 g/mol. Its IUPAC name is 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID58603183
Molecular FormulaC35H43F6N5O2
Molecular Weight679.75 g/mol
Exact Mass679.33
IUPAC Name1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C35H43F6N5O2/c36-34(37,38)27-19-26(20-28(21-27)35(39,40)41)33(48)46-13-9-29(22-31(46)18-25-6-2-1-3-7-25)43-14-16-44(17-15-43)30-8-12-45(23-30)32(47)24-42-10-4-5-11-42/h1-3,6-7,19-21,29-31H,4-5,8-18,22-24H2
InChIKeyWJHDQIBVZQTWIP-UHFFFAOYSA-N
XLogP5.25
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 58603183) is 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is WJHDQIBVZQTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F6N5O2/c36-34(37,38)27-19-26(20-28(21-27)35(39,40)41)33(48)46-13-9-29(22-31(46)18-25-6-2-1-3-7-25)43-14-16-44(17-15-43)30-8-12-45(23-30)32(47)24-42-10-4-5-11-42/h1-3,6-7,19-21,29-31H,4-5,8-18,22-24H2.
What are the key properties of 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 679.75 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58603183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).