1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane

C36H53ClF2N2O2 — CID 171633238

IUPAC1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane
SMILESCC(C)(C)C.CCCC(CCC)C(=O)N1CCC(c2ccc(Cl)cc2C(C)C(=O)N2CCC2)CC1.Fc1cccc(F)c1
InChIInChI=1S/C25H37ClN2O2.C6H4F2.C5H12/c1-4-7-20(8-5-2)25(30)28-15-11-19(12-16-28)22-10-9-21(26)17-23(22)18(3)24(29)27-13-6-14-27;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h9-10,17-20H,4-8,11-16H2,1-3H3;1-4H;1-4H3
InChIKeyHHGMGJQIJWPCOB-UHFFFAOYSA-N
MW619.28 g/mol
LogP9.62
Rot. Bonds8

About 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane

1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane (PubChem CID 171633238) has the molecular formula C36H53ClF2N2O2 and a molecular weight of 619.28 g/mol. Its IUPAC name is 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane.

Molecular Properties

Compound Name1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane
PubChem CID171633238
Molecular FormulaC36H53ClF2N2O2
Molecular Weight619.28 g/mol
Exact Mass618.38
IUPAC Name1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane
SMILESCC(C)(C)C.CCCC(CCC)C(=O)N1CCC(c2ccc(Cl)cc2C(C)C(=O)N2CCC2)CC1.Fc1cccc(F)c1
InChIInChI=1S/C25H37ClN2O2.C6H4F2.C5H12/c1-4-7-20(8-5-2)25(30)28-15-11-19(12-16-28)22-10-9-21(26)17-23(22)18(3)24(29)27-13-6-14-27;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h9-10,17-20H,4-8,11-16H2,1-3H3;1-4H;1-4H3
InChIKeyHHGMGJQIJWPCOB-UHFFFAOYSA-N
XLogP9.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.28
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane with MolForge

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Related Compounds

(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
2-(aminomethyl)-1-(4-phenylpiperidin-1-yl)pentan-1-one
CID 65229548
2-(aminomethyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 65225836
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119621964
2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chlorophenyl)propan-1-one
CID 119520449
(3S)-1-[(2R)-2-(3-fluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane?
The IUPAC name of 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane (CID 171633238) is 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane.
What is the SMILES notation for 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane?
The canonical SMILES for 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane is CC(C)(C)C.CCCC(CCC)C(=O)N1CCC(c2ccc(Cl)cc2C(C)C(=O)N2CCC2)CC1.Fc1cccc(F)c1.
What is the InChIKey of 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane?
The InChIKey is HHGMGJQIJWPCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O2.C6H4F2.C5H12/c1-4-7-20(8-5-2)25(30)28-15-11-19(12-16-28)22-10-9-21(26)17-23(22)18(3)24(29)27-13-6-14-27;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h9-10,17-20H,4-8,11-16H2,1-3H3;1-4H;1-4H3.
What are the key properties of 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane?
1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane has a molecular weight of 619.28 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(azetidin-1-yl)-1-oxopropan-2-yl]-4-chlorophenyl]piperidin-1-yl]-2-propylpentan-1-one;1,3-difluorobenzene;2,2-dimethylpropane is sourced from PubChem (CID 171633238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).