(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide

C28H34FN5O2 — CID 56858906

IUPAC(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3c[nH]c4ccccc34)C2)C1
InChIInChI=1S/C28H34FN5O2/c1-32(2)24-11-12-34(18-24)28(36)20-13-19(27(35)31-23-9-7-22(29)8-10-23)15-33(16-20)17-21-14-30-26-6-4-3-5-25(21)26/h3-10,14,19-20,24,30H,11-13,15-18H2,1-2H3,(H,31,35)/t19-,20+,24?/m1/s1
InChIKeyYNDUACWPUVZZNH-HVUWCZLESA-N
MW491.61 g/mol
LogP3.55
Rot. Bonds6

About (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide

(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 56858906) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
PubChem CID56858906
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Name(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
SMILESCN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3c[nH]c4ccccc34)C2)C1
InChIInChI=1S/C28H34FN5O2/c1-32(2)24-11-12-34(18-24)28(36)20-13-19(27(35)31-23-9-7-22(29)8-10-23)15-33(16-20)17-21-14-30-26-6-4-3-5-25(21)26/h3-10,14,19-20,24,30H,11-13,15-18H2,1-2H3,(H,31,35)/t19-,20+,24?/m1/s1
InChIKeyYNDUACWPUVZZNH-HVUWCZLESA-N
XLogP3.55
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858925
azepan-1-yl-[(3R)-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanone
CID 898620
N-(4-fluorophenyl)-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921446
(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852094
1-[2-(1H-indol-3-yl)acetyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007464
(3S)-1-[2-(1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 41111619
1-(1H-indol-3-ylmethyl)-N,N-di(propan-2-yl)piperidine-3-carboxamide;hydrochloride
CID 3030428
N-(4-cyanophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113008816
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56852967
N-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
CID 56887539
N-(4-chlorophenyl)-4-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
CID 110397485

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide (CID 56858906) is (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide is CN(C)C1CCN(C(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3c[nH]c4ccccc34)C2)C1.
What is the InChIKey of (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is YNDUACWPUVZZNH-HVUWCZLESA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-32(2)24-11-12-34(18-24)28(36)20-13-19(27(35)31-23-9-7-22(29)8-10-23)15-33(16-20)17-21-14-30-26-6-4-3-5-25(21)26/h3-10,14,19-20,24,30H,11-13,15-18H2,1-2H3,(H,31,35)/t19-,20+,24?/m1/s1.
What are the key properties of (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide?
(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).