(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone

C32H35Cl3N4O4S — CID 74766953

IUPAC(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
SMILESCCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(N)CC1
InChIInChI=1S/C32H35Cl3N4O4S/c1-5-43-27-19-26(35)28(44(4,41)42)18-25(27)29-37-31(2,20-6-10-22(33)11-7-20)32(3,21-8-12-23(34)13-9-21)39(29)30(40)38-16-14-24(36)15-17-38/h6-13,18-19,24H,5,14-17,36H2,1-4H3/t31-,32+/m0/s1
InChIKeyJODAOSJJGHBKSG-AJQTZOPKSA-N
MW678.08 g/mol
LogP6.89
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone

(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone (PubChem CID 74766953) has the molecular formula C32H35Cl3N4O4S and a molecular weight of 678.08 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
PubChem CID74766953
Molecular FormulaC32H35Cl3N4O4S
Molecular Weight678.08 g/mol
Exact Mass676.14
IUPAC Name(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone
SMILESCCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(N)CC1
InChIInChI=1S/C32H35Cl3N4O4S/c1-5-43-27-19-26(35)28(44(4,41)42)18-25(27)29-37-31(2,20-6-10-22(33)11-7-20)32(3,21-8-12-23(34)13-9-21)39(29)30(40)38-16-14-24(36)15-17-38/h6-13,18-19,24H,5,14-17,36H2,1-4H3/t31-,32+/m0/s1
InChIKeyJODAOSJJGHBKSG-AJQTZOPKSA-N
XLogP6.89
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.08
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
CID 123538874
[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 74767683
4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 74767432
2-[1-[2-(4-chloro-5-methylsulfonyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]acetamide
CID 123685420
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25260555
(4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 90171941
(4R,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 124647343
(4S,5S)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91336678
(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 58894215
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25262287
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 58894286

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone (CID 74766953) is (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone is CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(N)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?
The InChIKey is JODAOSJJGHBKSG-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H35Cl3N4O4S/c1-5-43-27-19-26(35)28(44(4,41)42)18-25(27)29-37-31(2,20-6-10-22(33)11-7-20)32(3,21-8-12-23(34)13-9-21)39(29)30(40)38-16-14-24(36)15-17-38/h6-13,18-19,24H,5,14-17,36H2,1-4H3/t31-,32+/m0/s1.
What are the key properties of (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone?
(4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone has a molecular weight of 678.08 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]methanone is sourced from PubChem (CID 74766953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).