[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C33H34F6N4O2S — CID 10055178

IUPAC[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(C(=O)c4cccs4)C3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H34F6N4O2S/c34-32(35,36)24-17-23(18-25(19-24)33(37,38)39)30(44)43-11-9-28(27(21-43)22-5-2-1-3-6-22)41-14-12-40(13-15-41)26-8-10-42(20-26)31(45)29-7-4-16-46-29/h1-7,16-19,26-28H,8-15,20-21H2
InChIKeyVVQMPLWTKZLMOO-UHFFFAOYSA-N
MW664.72 g/mol
LogP6.32
Rot. Bonds5

About [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 10055178) has the molecular formula C33H34F6N4O2S and a molecular weight of 664.72 g/mol. Its IUPAC name is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID10055178
Molecular FormulaC33H34F6N4O2S
Molecular Weight664.72 g/mol
Exact Mass664.23
IUPAC Name[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(C(=O)c4cccs4)C3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C33H34F6N4O2S/c34-32(35,36)24-17-23(18-25(19-24)33(37,38)39)30(44)43-11-9-28(27(21-43)22-5-2-1-3-6-22)41-14-12-40(13-15-41)26-8-10-42(20-26)31(45)29-7-4-16-46-29/h1-7,16-19,26-28H,8-15,20-21H2
InChIKeyVVQMPLWTKZLMOO-UHFFFAOYSA-N
XLogP6.32
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
CID 87910244

Frequently Asked Questions

What is the IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 10055178) is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(C(=O)c4cccs4)C3)CC2)C(c2ccccc2)C1.
What is the InChIKey of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VVQMPLWTKZLMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N4O2S/c34-32(35,36)24-17-23(18-25(19-24)33(37,38)39)30(44)43-11-9-28(27(21-43)22-5-2-1-3-6-22)41-14-12-40(13-15-41)26-8-10-42(20-26)31(45)29-7-4-16-46-29/h1-7,16-19,26-28H,8-15,20-21H2.
What are the key properties of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 664.72 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).