(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide

C22H31FN4O2 — CID 56853754

IUPAC(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN1C[C@@H](COc2cccc(F)c2)C[C@@H](C(=O)NCCc2cnc[nH]2)C1
InChIInChI=1S/C22H31FN4O2/c1-16(2)11-27-12-17(14-29-21-5-3-4-19(23)9-21)8-18(13-27)22(28)25-7-6-20-10-24-15-26-20/h3-5,9-10,15-18H,6-8,11-14H2,1-2H3,(H,24,26)(H,25,28)/t17-,18+/m0/s1
InChIKeyRNVQODOJGQRXKT-ZWKOTPCHSA-N
MW402.51 g/mol
LogP2.88
Rot. Bonds9

About (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide

(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 56853754) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID56853754
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN1C[C@@H](COc2cccc(F)c2)C[C@@H](C(=O)NCCc2cnc[nH]2)C1
InChIInChI=1S/C22H31FN4O2/c1-16(2)11-27-12-17(14-29-21-5-3-4-19(23)9-21)8-18(13-27)22(28)25-7-6-20-10-24-15-26-20/h3-5,9-10,15-18H,6-8,11-14H2,1-2H3,(H,24,26)(H,25,28)/t17-,18+/m0/s1
InChIKeyRNVQODOJGQRXKT-ZWKOTPCHSA-N
XLogP2.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide (CID 56853754) is (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CN1C[C@@H](COc2cccc(F)c2)C[C@@H](C(=O)NCCc2cnc[nH]2)C1.
What is the InChIKey of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is RNVQODOJGQRXKT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(2)11-27-12-17(14-29-21-5-3-4-19(23)9-21)8-18(13-27)22(28)25-7-6-20-10-24-15-26-20/h3-5,9-10,15-18H,6-8,11-14H2,1-2H3,(H,24,26)(H,25,28)/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide?
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 56853754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).