N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide

C21H27FN4O3S — CID 92634109

IUPACN-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCn1ccnc1[C@H](NC(=O)CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CC1
InChIInChI=1S/C21H27FN4O3S/c1-25-12-9-23-21(25)20(16-5-6-16)24-19(27)13-15-7-10-26(11-8-15)30(28,29)18-4-2-3-17(22)14-18/h2-4,9,12,14-16,20H,5-8,10-11,13H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYNCOIAIGMSPKRP-HXUWFJFHSA-N
MW434.54 g/mol
LogP2.62
Rot. Bonds7

About N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide

N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 92634109) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID92634109
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC NameN-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCn1ccnc1[C@H](NC(=O)CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CC1
InChIInChI=1S/C21H27FN4O3S/c1-25-12-9-23-21(25)20(16-5-6-16)24-19(27)13-15-7-10-26(11-8-15)30(28,29)18-4-2-3-17(22)14-18/h2-4,9,12,14-16,20H,5-8,10-11,13H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyYNCOIAIGMSPKRP-HXUWFJFHSA-N
XLogP2.62
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide (CID 92634109) is N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide is Cn1ccnc1[C@H](NC(=O)CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CC1.
What is the InChIKey of N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is YNCOIAIGMSPKRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-25-12-9-23-21(25)20(16-5-6-16)24-19(27)13-15-7-10-26(11-8-15)30(28,29)18-4-2-3-17(22)14-18/h2-4,9,12,14-16,20H,5-8,10-11,13H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide?
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 92634109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).