(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one

C22H28FNO4 — CID 67446892

IUPAC(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(CC[C@@H]1OC(C)(C)OC1=O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FNO4/c1-15(4-9-19-21(26)28-22(2,3)27-19)14-20(25)24-12-10-17(11-13-24)16-5-7-18(23)8-6-16/h5-8,10,15,19H,4,9,11-14H2,1-3H3/t15?,19-/m0/s1
InChIKeyHCYVZFPSIIJWEZ-FUBQLUNQSA-N
MW389.47 g/mol
LogP3.93
Rot. Bonds6

About (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67446892) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID67446892
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(CC[C@@H]1OC(C)(C)OC1=O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FNO4/c1-15(4-9-19-21(26)28-22(2,3)27-19)14-20(25)24-12-10-17(11-13-24)16-5-7-18(23)8-6-16/h5-8,10,15,19H,4,9,11-14H2,1-3H3/t15?,19-/m0/s1
InChIKeyHCYVZFPSIIJWEZ-FUBQLUNQSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67446892) is (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one is CC(CC[C@@H]1OC(C)(C)OC1=O)CC(=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is HCYVZFPSIIJWEZ-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-15(4-9-19-21(26)28-22(2,3)27-19)14-20(25)24-12-10-17(11-13-24)16-5-7-18(23)8-6-16/h5-8,10,15,19H,4,9,11-14H2,1-3H3/t15?,19-/m0/s1.
What are the key properties of (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 389.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).