[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone

C27H30ClF6NO5S2 — CID 59447300

IUPAC[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIInChI=1S/C27H30ClF6NO5S2/c1-24(2,3)41(37,38)19-6-7-21(22(28)15-19)23(36)35-10-8-16(9-11-35)25(4,5)42(39,40)20-13-17(26(29,30)31)12-18(14-20)27(32,33)34/h6-7,12-16H,8-11H2,1-5H3
InChIKeyXAJJGBGZBMLCJA-UHFFFAOYSA-N
MW662.11 g/mol
LogP7.05
Rot. Bonds5

About [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone

[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone (PubChem CID 59447300) has the molecular formula C27H30ClF6NO5S2 and a molecular weight of 662.11 g/mol. Its IUPAC name is [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
PubChem CID59447300
Molecular FormulaC27H30ClF6NO5S2
Molecular Weight662.11 g/mol
Exact Mass661.12
IUPAC Name[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cl)c1
InChIInChI=1S/C27H30ClF6NO5S2/c1-24(2,3)41(37,38)19-6-7-21(22(28)15-19)23(36)35-10-8-16(9-11-35)25(4,5)42(39,40)20-13-17(26(29,30)31)12-18(14-20)27(32,33)34/h6-7,12-16H,8-11H2,1-5H3
InChIKeyXAJJGBGZBMLCJA-UHFFFAOYSA-N
XLogP7.05
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
6-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447156
7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447250
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The IUPAC name of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone (CID 59447300) is [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone.
What is the SMILES notation for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The canonical SMILES for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone is CC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(Cl)c1.
What is the InChIKey of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The InChIKey is XAJJGBGZBMLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF6NO5S2/c1-24(2,3)41(37,38)19-6-7-21(22(28)15-19)23(36)35-10-8-16(9-11-35)25(4,5)42(39,40)20-13-17(26(29,30)31)12-18(14-20)27(32,33)34/h6-7,12-16H,8-11H2,1-5H3.
What are the key properties of [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone has a molecular weight of 662.11 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone is sourced from PubChem (CID 59447300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).