(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

C25H32FN3O2 — CID 123573391

IUPAC(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCC1=CC(C(=O)N2CCCC2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)=NCC1
InChIInChI=1S/C25H32FN3O2/c1-18-8-12-27-23(17-18)25(31)29-13-2-3-22(29)11-16-28-14-9-20(10-15-28)24(30)19-4-6-21(26)7-5-19/h4-7,17,20,22H,2-3,8-16H2,1H3
InChIKeyNKSFTBIZYPPFNL-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.89
Rot. Bonds6

About (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 123573391) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
PubChem CID123573391
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCC1=CC(C(=O)N2CCCC2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)=NCC1
InChIInChI=1S/C25H32FN3O2/c1-18-8-12-27-23(17-18)25(31)29-13-2-3-22(29)11-16-28-14-9-20(10-15-28)24(30)19-4-6-21(26)7-5-19/h4-7,17,20,22H,2-3,8-16H2,1H3
InChIKeyNKSFTBIZYPPFNL-UHFFFAOYSA-N
XLogP3.89
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (CID 123573391) is (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is CC1=CC(C(=O)N2CCCC2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)=NCC1.
What is the InChIKey of (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is NKSFTBIZYPPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-18-8-12-27-23(17-18)25(31)29-13-2-3-22(29)11-16-28-14-9-20(10-15-28)24(30)19-4-6-21(26)7-5-19/h4-7,17,20,22H,2-3,8-16H2,1H3.
What are the key properties of (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 425.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[2-[1-(4-methyl-2,3-dihydropyridine-6-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 123573391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).