2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide

C28H31F2N5O4S — CID 118412301

IUPAC2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
SMILESCc1cc(F)ccc1Nc1cc(S(=O)(=O)NCC(=O)N(C)C)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F2N5O4S/c1-18-14-22(30)8-9-24(18)33-25-15-26(40(38,39)32-17-27(36)34(2)3)31-16-23(25)28(37)35-12-10-20(11-13-35)19-4-6-21(29)7-5-19/h4-9,14-16,20,32H,10-13,17H2,1-3H3,(H,31,33)
InChIKeyYXQUASNSTKSQJW-UHFFFAOYSA-N
MW571.65 g/mol
LogP3.80
Rot. Bonds8

About 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide

2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide (PubChem CID 118412301) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
PubChem CID118412301
Molecular FormulaC28H31F2N5O4S
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Name2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
SMILESCc1cc(F)ccc1Nc1cc(S(=O)(=O)NCC(=O)N(C)C)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F2N5O4S/c1-18-14-22(30)8-9-24(18)33-25-15-26(40(38,39)32-17-27(36)34(2)3)31-16-23(25)28(37)35-12-10-20(11-13-35)19-4-6-21(29)7-5-19/h4-9,14-16,20,32H,10-13,17H2,1-3H3,(H,31,33)
InChIKeyYXQUASNSTKSQJW-UHFFFAOYSA-N
XLogP3.80
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide (CID 118412301) is 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide is Cc1cc(F)ccc1Nc1cc(S(=O)(=O)NCC(=O)N(C)C)ncc1C(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide?
The InChIKey is YXQUASNSTKSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-18-14-22(30)8-9-24(18)33-25-15-26(40(38,39)32-17-27(36)34(2)3)31-16-23(25)28(37)35-12-10-20(11-13-35)19-4-6-21(29)7-5-19/h4-9,14-16,20,32H,10-13,17H2,1-3H3,(H,31,33).
What are the key properties of 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide?
2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide has a molecular weight of 571.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 118412301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).