tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate

C33H39F2N5O5S — CID 118412537

IUPACtert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1Nc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C33H39F2N5O5S/c1-22-19-26(35)9-10-28(22)37-29-20-30(46(43,44)40-17-15-39(16-18-40)32(42)45-33(2,3)4)36-21-27(29)31(41)38-13-11-24(12-14-38)23-5-7-25(34)8-6-23/h5-10,19-21,24H,11-18H2,1-4H3,(H,36,37)
InChIKeyZFNVAQSLQJBDLH-UHFFFAOYSA-N
MW655.77 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate (PubChem CID 118412537) has the molecular formula C33H39F2N5O5S and a molecular weight of 655.77 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate
PubChem CID118412537
Molecular FormulaC33H39F2N5O5S
Molecular Weight655.77 g/mol
Exact Mass655.26
IUPAC Nametert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESCc1cc(F)ccc1Nc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C33H39F2N5O5S/c1-22-19-26(35)9-10-28(22)37-29-20-30(46(43,44)40-17-15-39(16-18-40)32(42)45-33(2,3)4)36-21-27(29)31(41)38-13-11-24(12-14-38)23-5-7-25(34)8-6-23/h5-10,19-21,24H,11-18H2,1-4H3,(H,36,37)
InChIKeyZFNVAQSLQJBDLH-UHFFFAOYSA-N
XLogP5.67
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
CID 118412301
4-(4-fluoro-2-methylanilino)-5-(4-phenylpiperidine-1-carbonyl)pyridine-2-sulfonamide
CID 118412514
1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea
CID 118412786
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(4-methoxy-3-methylanilino)pyridine-2-sulfonamide
CID 118412866
[5-(aminosulfonimidoyl)-4-chloro-3-(4-fluoro-2-methylanilino)-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 162670755
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412613
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate (CID 118412537) is tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate is Cc1cc(F)ccc1Nc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate?
The InChIKey is ZFNVAQSLQJBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O5S/c1-22-19-26(35)9-10-28(22)37-29-20-30(46(43,44)40-17-15-39(16-18-40)32(42)45-33(2,3)4)36-21-27(29)31(41)38-13-11-24(12-14-38)23-5-7-25(34)8-6-23/h5-10,19-21,24H,11-18H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate has a molecular weight of 655.77 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118412537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).