[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride

C31H40Cl2FN3O4S — CID 45263651

IUPAC[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H39ClFN3O4S.ClH/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34;/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2;1H
InChIKeyLDKAPZZKHOFVEM-UHFFFAOYSA-N
MW640.65 g/mol
LogP6.80
Rot. Bonds6

About [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride

[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride (PubChem CID 45263651) has the molecular formula C31H40Cl2FN3O4S and a molecular weight of 640.65 g/mol. Its IUPAC name is [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
PubChem CID45263651
Molecular FormulaC31H40Cl2FN3O4S
Molecular Weight640.65 g/mol
Exact Mass639.21
IUPAC Name[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C31H39ClFN3O4S.ClH/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34;/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2;1H
InChIKeyLDKAPZZKHOFVEM-UHFFFAOYSA-N
XLogP6.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?
The IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride (CID 45263651) is [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride is Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?
The InChIKey is LDKAPZZKHOFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN3O4S.ClH/c32-24-10-12-27(13-11-24)41(38,39)36-28(23-6-4-7-25(33)22-23)8-5-9-29(36)31(16-17-31)40-30(37)35-20-14-26(15-21-35)34-18-2-1-3-19-34;/h4,6-7,10-13,22,26,28-29H,1-3,5,8-9,14-21H2;1H.
What are the key properties of [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride?
[1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride has a molecular weight of 640.65 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45263651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).