N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide

C23H27ClN2O3 — CID 169416036

IUPACN-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@H]1C[C@@H](O)CN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1)C1CCC1
InChIInChI=1S/C23H27ClN2O3/c24-18-7-9-21(10-8-18)29-22-6-1-3-16(11-22)13-26-14-19(12-20(27)15-26)25-23(28)17-4-2-5-17/h1,3,6-11,17,19-20,27H,2,4-5,12-15H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyJOHGZDMDLXYGTM-VQTJNVASSA-N
MW414.93 g/mol
LogP3.98
Rot. Bonds6

About N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide

N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide (PubChem CID 169416036) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide
PubChem CID169416036
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC NameN-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@H]1C[C@@H](O)CN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1)C1CCC1
InChIInChI=1S/C23H27ClN2O3/c24-18-7-9-21(10-8-18)29-22-6-1-3-16(11-22)13-26-14-19(12-20(27)15-26)25-23(28)17-4-2-5-17/h1,3,6-11,17,19-20,27H,2,4-5,12-15H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyJOHGZDMDLXYGTM-VQTJNVASSA-N
XLogP3.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
N-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 154793860
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
CID 162660904
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide (CID 169416036) is N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide is O=C(N[C@H]1C[C@@H](O)CN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1)C1CCC1.
What is the InChIKey of N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide?
The InChIKey is JOHGZDMDLXYGTM-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-18-7-9-21(10-8-18)29-22-6-1-3-16(11-22)13-26-14-19(12-20(27)15-26)25-23(28)17-4-2-5-17/h1,3,6-11,17,19-20,27H,2,4-5,12-15H2,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide?
N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide has a molecular weight of 414.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-hydroxypiperidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 169416036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).