(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide

C20H27FN4O3S — CID 98682472

IUPAC(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1
InChIInChI=1S/C20H27FN4O3S/c1-3-13-29(27,28)25-11-4-5-16(14-25)20(26)23-18(19-22-10-12-24(19)2)15-6-8-17(21)9-7-15/h6-10,12,16,18H,3-5,11,13-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
InChIKeySMBHDZDSFYHDJB-SJLPKXTDSA-N
MW422.53 g/mol
LogP2.22
Rot. Bonds7

About (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide

(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 98682472) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID98682472
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1
InChIInChI=1S/C20H27FN4O3S/c1-3-13-29(27,28)25-11-4-5-16(14-25)20(26)23-18(19-22-10-12-24(19)2)15-6-8-17(21)9-7-15/h6-10,12,16,18H,3-5,11,13-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1
InChIKeySMBHDZDSFYHDJB-SJLPKXTDSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 25341765
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
(3R)-3-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 31359319
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724956
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924134
(3R)-1-(4-fluorobenzoyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-3-carboxamide
CID 51927315
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55718620
(3R)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 98681879
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633450
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 17496386
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262533
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556505

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 98682472) is (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1.
What is the InChIKey of (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is SMBHDZDSFYHDJB-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-3-13-29(27,28)25-11-4-5-16(14-25)20(26)23-18(19-22-10-12-24(19)2)15-6-8-17(21)9-7-15/h6-10,12,16,18H,3-5,11,13-14H2,1-2H3,(H,23,26)/t16-,18-/m1/s1.
What are the key properties of (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 98682472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).