[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C36H43F6N5O4S — CID 10395320

IUPAC[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1nocc1CS(=O)(=O)CN1CCCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C36H43F6N5O4S/c1-25-28(22-51-43-25)23-52(49,50)24-44-10-5-8-32(21-44)46-14-12-45(13-15-46)31-9-11-47(33(20-31)16-26-6-3-2-4-7-26)34(48)27-17-29(35(37,38)39)19-30(18-27)36(40,41)42/h2-4,6-7,17-19,22,31-33H,5,8-16,20-21,23-24H2,1H3
InChIKeyRGFXCSNSMAHEIL-UHFFFAOYSA-N
MW755.83 g/mol
LogP5.89
Rot. Bonds9

About [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 10395320) has the molecular formula C36H43F6N5O4S and a molecular weight of 755.83 g/mol. Its IUPAC name is [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID10395320
Molecular FormulaC36H43F6N5O4S
Molecular Weight755.83 g/mol
Exact Mass755.29
IUPAC Name[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1nocc1CS(=O)(=O)CN1CCCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)C1
InChIInChI=1S/C36H43F6N5O4S/c1-25-28(22-51-43-25)23-52(49,50)24-44-10-5-8-32(21-44)46-14-12-45(13-15-46)31-9-11-47(33(20-31)16-26-6-3-2-4-7-26)34(48)27-17-29(35(37,38)39)19-30(18-27)36(40,41)42/h2-4,6-7,17-19,22,31-33H,5,8-16,20-21,23-24H2,1H3
InChIKeyRGFXCSNSMAHEIL-UHFFFAOYSA-N
XLogP5.89
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

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
[(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
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 10417330
[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
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 10462049
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
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678
[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

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 10395320) is [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1nocc1CS(=O)(=O)CN1CCCC(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 [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is RGFXCSNSMAHEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F6N5O4S/c1-25-28(22-51-43-25)23-52(49,50)24-44-10-5-8-32(21-44)46-14-12-45(13-15-46)31-9-11-47(33(20-31)16-26-6-3-2-4-7-26)34(48)27-17-29(35(37,38)39)19-30(18-27)36(40,41)42/h2-4,6-7,17-19,22,31-33H,5,8-16,20-21,23-24H2,1H3.
What are the key properties of [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 755.83 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-[1-[(3-methyl-1,2-oxazol-4-yl)methylsulfonylmethyl]piperidin-3-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10395320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).