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

C34H40F6N4O3 — CID 11599995

IUPAC[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C34H40F6N4O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)32(46)44-10-7-28(20-30(44)16-23-4-2-1-3-5-23)41-11-13-42(14-12-41)29-6-9-43(21-29)31(45)24-8-15-47-22-24/h1-5,17-19,24,28-30H,6-16,20-22H2/t24?,28-,29?,30+/m0/s1
InChIKeyQZWSUUKTXXXVEB-FKKYHJNPSA-N
MW666.71 g/mol
LogP5.20
Rot. Bonds6

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

[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 11599995) has the molecular formula C34H40F6N4O3 and a molecular weight of 666.71 g/mol. Its IUPAC name is [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID11599995
Molecular FormulaC34H40F6N4O3
Molecular Weight666.71 g/mol
Exact Mass666.30
IUPAC Name[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C34H40F6N4O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)32(46)44-10-7-28(20-30(44)16-23-4-2-1-3-5-23)41-11-13-42(14-12-41)29-6-9-43(21-29)31(45)24-8-15-47-22-24/h1-5,17-19,24,28-30H,6-16,20-22H2/t24?,28-,29?,30+/m0/s1
InChIKeyQZWSUUKTXXXVEB-FKKYHJNPSA-N
XLogP5.20
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 11599995) is [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1.
What is the InChIKey of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is QZWSUUKTXXXVEB-FKKYHJNPSA-N. The full InChI is InChI=1S/C34H40F6N4O3/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)32(46)44-10-7-28(20-30(44)16-23-4-2-1-3-5-23)41-11-13-42(14-12-41)29-6-9-43(21-29)31(45)24-8-15-47-22-24/h1-5,17-19,24,28-30H,6-16,20-22H2/t24?,28-,29?,30+/m0/s1.
What are the key properties of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 666.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 11599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).