(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide

C26H33FN4O2 — CID 56858925

IUPAC(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C26H33FN4O2/c1-30(2)11-10-28-26(32)20-12-19(18-33-23-7-5-6-22(27)13-23)15-31(16-20)17-21-14-29-25-9-4-3-8-24(21)25/h3-9,13-14,19-20,29H,10-12,15-18H2,1-2H3,(H,28,32)/t19-,20+/m0/s1
InChIKeyAPJMZGCAVKLHTM-VQTJNVASSA-N
MW452.57 g/mol
LogP3.50
Rot. Bonds9

About (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide

(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 56858925) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
PubChem CID56858925
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C26H33FN4O2/c1-30(2)11-10-28-26(32)20-12-19(18-33-23-7-5-6-22(27)13-23)15-31(16-20)17-21-14-29-25-9-4-3-8-24(21)25/h3-9,13-14,19-20,29H,10-12,15-18H2,1-2H3,(H,28,32)/t19-,20+/m0/s1
InChIKeyAPJMZGCAVKLHTM-VQTJNVASSA-N
XLogP3.50
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56858142
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56852967
(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 56859660
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56853754
(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858906
1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-phenylpiperidine-3-carboxamide
CID 42865681
N-[2-(dimethylamino)ethyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113003443
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[(3-fluorophenyl)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859073
(3R,5S)-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56858385

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide (CID 56858925) is (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide is CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is APJMZGCAVKLHTM-VQTJNVASSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-30(2)11-10-28-26(32)20-12-19(18-33-23-7-5-6-22(27)13-23)15-31(16-20)17-21-14-29-25-9-4-3-8-24(21)25/h3-9,13-14,19-20,29H,10-12,15-18H2,1-2H3,(H,28,32)/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).