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

C29H31FN4O2 — CID 141328462

IUPAC4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3C=C(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)C=CC3)CC2)cc1
InChIInChI=1S/C29H31FN4O2/c30-25-7-9-27(10-8-25)36-28-13-17-34(21-28)29(35)24-2-1-14-33(20-24)26-11-15-32(16-12-26)19-23-5-3-22(18-31)4-6-23/h1-10,20,26,28H,11-17,19,21H2/t28-/m1/s1
InChIKeyORXHIHMAEMVUBQ-MUUNZHRXSA-N
MW486.59 g/mol
LogP4.10
Rot. Bonds6

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

4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 141328462) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID141328462
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3C=C(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)C=CC3)CC2)cc1
InChIInChI=1S/C29H31FN4O2/c30-25-7-9-27(10-8-25)36-28-13-17-34(21-28)29(35)24-2-1-14-33(20-24)26-11-15-32(16-12-26)19-23-5-3-22(18-31)4-6-23/h1-10,20,26,28H,11-17,19,21H2/t28-/m1/s1
InChIKeyORXHIHMAEMVUBQ-MUUNZHRXSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 141328462) is 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(N3C=C(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)C=CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ORXHIHMAEMVUBQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31FN4O2/c30-25-7-9-27(10-8-25)36-28-13-17-34(21-28)29(35)24-2-1-14-33(20-24)26-11-15-32(16-12-26)19-23-5-3-22(18-31)4-6-23/h1-10,20,26,28H,11-17,19,21H2/t28-/m1/s1.
What are the key properties of 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 486.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 141328462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).