spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]

C38H35ClF6N4O4S2 — CID 158671174

IUPACspiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]
SMILESC1=CC2(CCNCC2)c2ncccc21.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(C=Cc3cccnc32)CC1
InChIInChI=1S/C19H17F3N2O2S.C12H14N2.C7H4ClF3O2S/c20-19(21,22)15-3-5-16(6-4-15)27(25,26)24-12-9-18(10-13-24)8-7-14-2-1-11-23-17(14)18;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-8,11H,9-10,12-13H2;1-4,7,13H,5-6,8-9H2;1-4H
InChIKeyIDYULXYBDQCXPX-UHFFFAOYSA-N
MW825.30 g/mol
LogP8.21
Rot. Bonds3

About spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]

spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine] (PubChem CID 158671174) has the molecular formula C38H35ClF6N4O4S2 and a molecular weight of 825.30 g/mol. Its IUPAC name is spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine].

Molecular Properties

Compound Namespiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]
PubChem CID158671174
Molecular FormulaC38H35ClF6N4O4S2
Molecular Weight825.30 g/mol
Exact Mass824.17
IUPAC Namespiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]
SMILESC1=CC2(CCNCC2)c2ncccc21.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(C=Cc3cccnc32)CC1
InChIInChI=1S/C19H17F3N2O2S.C12H14N2.C7H4ClF3O2S/c20-19(21,22)15-3-5-16(6-4-15)27(25,26)24-12-9-18(10-13-24)8-7-14-2-1-11-23-17(14)18;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-8,11H,9-10,12-13H2;1-4,7,13H,5-6,8-9H2;1-4H
InChIKeyIDYULXYBDQCXPX-UHFFFAOYSA-N
XLogP8.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.30
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The IUPAC name of spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine] (CID 158671174) is spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine].
What is the SMILES notation for spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The canonical SMILES for spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine] is C1=CC2(CCNCC2)c2ncccc21.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(C=Cc3cccnc32)CC1.
What is the InChIKey of spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]?
The InChIKey is IDYULXYBDQCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S.C12H14N2.C7H4ClF3O2S/c20-19(21,22)15-3-5-16(6-4-15)27(25,26)24-12-9-18(10-13-24)8-7-14-2-1-11-23-17(14)18;1-2-10-3-4-12(11(10)14-7-1)5-8-13-9-6-12;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-8,11H,9-10,12-13H2;1-4,7,13H,5-6,8-9H2;1-4H.
What are the key properties of spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]?
spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine] has a molecular weight of 825.30 g/mol, XLogP of 8.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[cyclopenta[b]pyridine-7,4'-piperidine];4-(trifluoromethyl)benzenesulfonyl chloride;1'-[4-(trifluoromethyl)phenyl]sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine] is sourced from PubChem (CID 158671174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).