1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride

C28H29Cl2FN2O — CID 11271972

IUPAC1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.Cl
InChIInChI=1S/C28H28ClFN2O.ClH/c1-19(25-18-22(29)17-20-5-3-4-6-24(20)25)32-14-11-26(27(32)33)28(12-15-31(2)16-13-28)21-7-9-23(30)10-8-21;/h3-11,17-19H,12-16H2,1-2H3;1H/t19-;/m0./s1
InChIKeyWLHGZBBEVBZTQN-FYZYNONXSA-N
MW499.46 g/mol
LogP6.55
Rot. Bonds4

About 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride

1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride (PubChem CID 11271972) has the molecular formula C28H29Cl2FN2O and a molecular weight of 499.46 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride
PubChem CID11271972
Molecular FormulaC28H29Cl2FN2O
Molecular Weight499.46 g/mol
Exact Mass498.16
IUPAC Name1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.Cl
InChIInChI=1S/C28H28ClFN2O.ClH/c1-19(25-18-22(29)17-20-5-3-4-6-24(20)25)32-14-11-26(27(32)33)28(12-15-31(2)16-13-28)21-7-9-23(30)10-8-21;/h3-11,17-19H,12-16H2,1-2H3;1H/t19-;/m0./s1
InChIKeyWLHGZBBEVBZTQN-FYZYNONXSA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde
CID 174496635
1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
CID 69151365
1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
CID 11214637
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
CID 91264112
6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161229
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
1-(3-chloronaphthalen-1-yl)ethanol
CID 121007557
1-[(3,5-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrole-2,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11204471
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161231
N-[1-(3,5-dichlorophenyl)ethyl]-2-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 90865843
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole
CID 25161097
N-[(3-bromonaphthalen-1-yl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
CID 68933929

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride (CID 11271972) is 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride is C[C@@H](c1cc(Cl)cc2ccccc12)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride?
The InChIKey is WLHGZBBEVBZTQN-FYZYNONXSA-N. The full InChI is InChI=1S/C28H28ClFN2O.ClH/c1-19(25-18-22(29)17-20-5-3-4-6-24(20)25)32-14-11-26(27(32)33)28(12-15-31(2)16-13-28)21-7-9-23(30)10-8-21;/h3-11,17-19H,12-16H2,1-2H3;1H/t19-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride?
1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride has a molecular weight of 499.46 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride is sourced from PubChem (CID 11271972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).