4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C31H31FN4O3 — CID 58073589

IUPAC4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1
InChIInChI=1S/C31H31FN4O3/c32-26-6-8-27(9-7-26)39-28-13-16-36(21-28)31(38)25-5-10-29(34-19-25)30(37)17-22-11-14-35(15-12-22)20-24-3-1-23(18-33)2-4-24/h1-10,19,22,28H,11-17,20-21H2/t28-/m1/s1
InChIKeyWLOPNCKBEVPRIF-MUUNZHRXSA-N
MW526.61 g/mol
LogP4.87
Rot. Bonds8

About 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073589) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID58073589
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1
InChIInChI=1S/C31H31FN4O3/c32-26-6-8-27(9-7-26)39-28-13-16-36(21-28)31(38)25-5-10-29(34-19-25)30(37)17-22-11-14-35(15-12-22)20-24-3-1-23(18-33)2-4-24/h1-10,19,22,28H,11-17,20-21H2/t28-/m1/s1
InChIKeyWLOPNCKBEVPRIF-MUUNZHRXSA-N
XLogP4.87
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159746502
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073252
4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073302
4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073366
4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073468
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 152800337
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397
4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 141328462
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710706
4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073589) is 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is WLOPNCKBEVPRIF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31FN4O3/c32-26-6-8-27(9-7-26)39-28-13-16-36(21-28)31(38)25-5-10-29(34-19-25)30(37)17-22-11-14-35(15-12-22)20-24-3-1-23(18-33)2-4-24/h1-10,19,22,28H,11-17,20-21H2/t28-/m1/s1.
What are the key properties of 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 526.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).