[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone

C33H34F6N4O2S — CID 10462049

IUPAC[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C33H34F6N4O2S/c34-32(35,36)25-15-24(16-26(17-25)33(37,38)39)31(45)43-8-6-27(18-28(43)14-22-4-2-1-3-5-22)40-9-11-41(12-10-40)29-19-42(20-29)30(44)23-7-13-46-21-23/h1-5,7,13,15-17,21,27-29H,6,8-12,14,18-20H2
InChIKeySLVOTQXXDDJYRH-UHFFFAOYSA-N
MW664.72 g/mol
LogP6.14
Rot. Bonds6

About [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone

[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 10462049) has the molecular formula C33H34F6N4O2S and a molecular weight of 664.72 g/mol. Its IUPAC name is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
PubChem CID10462049
Molecular FormulaC33H34F6N4O2S
Molecular Weight664.72 g/mol
Exact Mass664.23
IUPAC Name[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C33H34F6N4O2S/c34-32(35,36)25-15-24(16-26(17-25)33(37,38)39)31(45)43-8-6-27(18-28(43)14-22-4-2-1-3-5-22)40-9-11-41(12-10-40)29-19-42(20-29)30(44)23-7-13-46-21-23/h1-5,7,13,15-17,21,27-29H,6,8-12,14,18-20H2
InChIKeySLVOTQXXDDJYRH-UHFFFAOYSA-N
XLogP6.14
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 87733330
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 10326939
[(2R)-2-benzyl-4-[4-(1-thiophen-2-ylsulfonylazetidin-3-yl)piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87732570
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
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
tert-butyl 2-[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 87732991
9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 11707369
[2-benzyl-4-[4-[1-(4,5-dihydroimidazole-1-carbonyl)piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 154541470
[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
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 22947889

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]azetidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone (CID 10462049) is [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CC(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]azetidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is SLVOTQXXDDJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N4O2S/c34-32(35,36)25-15-24(16-26(17-25)33(37,38)39)31(45)43-8-6-27(18-28(43)14-22-4-2-1-3-5-22)40-9-11-41(12-10-40)29-19-42(20-29)30(44)23-7-13-46-21-23/h1-5,7,13,15-17,21,27-29H,6,8-12,14,18-20H2.
What are the key properties of [3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone?
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 664.72 g/mol, XLogP of 6.14, 6 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]azetidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 10462049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).