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

C27H30ClF6NO5S2 — CID 87483296

IUPAC[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
SMILESCC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)CC1
InChIInChI=1S/C27H30ClF6NO5S2/c1-16(15-41(37,38)21-12-18(26(29,30)31)11-19(13-21)27(32,33)34)17-7-9-35(10-8-17)24(36)22-6-5-20(14-23(22)28)42(39,40)25(2,3)4/h5-6,11-14,16-17H,7-10,15H2,1-4H3
InChIKeySIHIHVMXUOXRJN-UHFFFAOYSA-N
MW662.11 g/mol
LogP6.91
Rot. Bonds6

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

[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone (PubChem CID 87483296) has the molecular formula C27H30ClF6NO5S2 and a molecular weight of 662.11 g/mol. Its IUPAC name is [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
PubChem CID87483296
Molecular FormulaC27H30ClF6NO5S2
Molecular Weight662.11 g/mol
Exact Mass661.12
IUPAC Name[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
SMILESCC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)CC1
InChIInChI=1S/C27H30ClF6NO5S2/c1-16(15-41(37,38)21-12-18(26(29,30)31)11-19(13-21)27(32,33)34)17-7-9-35(10-8-17)24(36)22-6-5-20(14-23(22)28)42(39,40)25(2,3)4/h5-6,11-14,16-17H,7-10,15H2,1-4H3
InChIKeySIHIHVMXUOXRJN-UHFFFAOYSA-N
XLogP6.91
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[1-[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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The IUPAC name of [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone (CID 87483296) is [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone.
What is the SMILES notation for [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The canonical SMILES for [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone is CC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)CC1.
What is the InChIKey of [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
The InChIKey is SIHIHVMXUOXRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF6NO5S2/c1-16(15-41(37,38)21-12-18(26(29,30)31)11-19(13-21)27(32,33)34)17-7-9-35(10-8-17)24(36)22-6-5-20(14-23(22)28)42(39,40)25(2,3)4/h5-6,11-14,16-17H,7-10,15H2,1-4H3.
What are the key properties of [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone?
[4-[1-[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 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone is sourced from PubChem (CID 87483296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).