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

C42H46ClF6N5O3 — CID 58603182

IUPAC[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1ccccc1Cl)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C42H46ClF6N5O3/c43-36-11-5-4-10-35(36)39(56)54-15-7-6-12-37(54)40(57)52-16-13-33(27-52)51-20-18-50(19-21-51)32-14-17-53(34(26-32)22-28-8-2-1-3-9-28)38(55)29-23-30(41(44,45)46)25-31(24-29)42(47,48)49/h1-5,8-11,23-25,32-34,37H,6-7,12-22,26-27H2
InChIKeyVWQVSFFNGRLRAZ-UHFFFAOYSA-N
MW818.30 g/mol
LogP7.51
Rot. Bonds7

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

[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone (PubChem CID 58603182) has the molecular formula C42H46ClF6N5O3 and a molecular weight of 818.30 g/mol. Its IUPAC name is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone
PubChem CID58603182
Molecular FormulaC42H46ClF6N5O3
Molecular Weight818.30 g/mol
Exact Mass817.32
IUPAC Name[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1ccccc1Cl)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C42H46ClF6N5O3/c43-36-11-5-4-10-35(36)39(56)54-15-7-6-12-37(54)40(57)52-16-13-33(27-52)51-20-18-50(19-21-51)32-14-17-53(34(26-32)22-28-8-2-1-3-9-28)38(55)29-23-30(41(44,45)46)25-31(24-29)42(47,48)49/h1-5,8-11,23-25,32-34,37H,6-7,12-22,26-27H2
InChIKeyVWQVSFFNGRLRAZ-UHFFFAOYSA-N
XLogP7.51
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.30
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone?
The IUPAC name of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone (CID 58603182) is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone.
What is the SMILES notation for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone?
The canonical SMILES for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone is O=C(C1CCCCN1C(=O)c1ccccc1Cl)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 [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone?
The InChIKey is VWQVSFFNGRLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF6N5O3/c43-36-11-5-4-10-35(36)39(56)54-15-7-6-12-37(54)40(57)52-16-13-33(27-52)51-20-18-50(19-21-51)32-14-17-53(34(26-32)22-28-8-2-1-3-9-28)38(55)29-23-30(41(44,45)46)25-31(24-29)42(47,48)49/h1-5,8-11,23-25,32-34,37H,6-7,12-22,26-27H2.
What are the key properties of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone?
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone has a molecular weight of 818.30 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone is sourced from PubChem (CID 58603182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).