N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C26H31FN4O3S — CID 25367309

IUPACN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1
InChIInChI=1S/C26H31FN4O3S/c1-18(2)19-8-10-21(11-9-19)35(33,34)31-15-12-20(13-16-31)26(32)29-24(25-28-14-17-30(25)3)22-6-4-5-7-23(22)27/h4-11,14,17-18,20,24H,12-13,15-16H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyKXIMPJYLEUSMLV-XMMPIXPASA-N
MW498.62 g/mol
LogP3.99
Rot. Bonds7

About N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 25367309) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID25367309
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1
InChIInChI=1S/C26H31FN4O3S/c1-18(2)19-8-10-21(11-9-19)35(33,34)31-15-12-20(13-16-31)26(32)29-24(25-28-14-17-30(25)3)22-6-4-5-7-23(22)27/h4-11,14,17-18,20,24H,12-13,15-16H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyKXIMPJYLEUSMLV-XMMPIXPASA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (CID 25367309) is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1.
What is the InChIKey of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KXIMPJYLEUSMLV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-18(2)19-8-10-21(11-9-19)35(33,34)31-15-12-20(13-16-31)26(32)29-24(25-28-14-17-30(25)3)22-6-4-5-7-23(22)27/h4-11,14,17-18,20,24H,12-13,15-16H2,1-3H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25367309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).