tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate

C42H48ClN3O7S — CID 138664930

IUPACtert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1
InChIInChI=1S/C42H48ClN3O7S/c1-42(2,3)53-41(48)45-24-22-44(23-25-45)40(47)39-28-37(52-35-16-10-30(11-17-35)29-8-14-33(43)15-9-29)20-21-46(39)54(49,50)38-19-13-31-26-36(18-12-32(31)27-38)51-34-6-4-5-7-34/h8-19,26-27,34,37,39H,4-7,20-25,28H2,1-3H3/t37-,39-/m1/s1
InChIKeyRNUADUNTMWWRTJ-XCEDALPCSA-N
MW774.38 g/mol
LogP8.16
Rot. Bonds8

About tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 138664930) has the molecular formula C42H48ClN3O7S and a molecular weight of 774.38 g/mol. Its IUPAC name is tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID138664930
Molecular FormulaC42H48ClN3O7S
Molecular Weight774.38 g/mol
Exact Mass773.29
IUPAC Nametert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1
InChIInChI=1S/C42H48ClN3O7S/c1-42(2,3)53-41(48)45-24-22-44(23-25-45)40(47)39-28-37(52-35-16-10-30(11-17-35)29-8-14-33(43)15-9-29)20-21-46(39)54(49,50)38-19-13-31-26-36(18-12-32(31)27-38)51-34-6-4-5-7-34/h8-19,26-27,34,37,39H,4-7,20-25,28H2,1-3H3/t37-,39-/m1/s1
InChIKeyRNUADUNTMWWRTJ-XCEDALPCSA-N
XLogP8.16
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.38
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138665456
[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665477
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480
[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665034
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 138634843
tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate (CID 138664930) is tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1.
What is the InChIKey of tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is RNUADUNTMWWRTJ-XCEDALPCSA-N. The full InChI is InChI=1S/C42H48ClN3O7S/c1-42(2,3)53-41(48)45-24-22-44(23-25-45)40(47)39-28-37(52-35-16-10-30(11-17-35)29-8-14-33(43)15-9-29)20-21-46(39)54(49,50)38-19-13-31-26-36(18-12-32(31)27-38)51-34-6-4-5-7-34/h8-19,26-27,34,37,39H,4-7,20-25,28H2,1-3H3/t37-,39-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 774.38 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 138664930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).