1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one

C28H30ClFN2O — CID 69151365

IUPAC1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C28H30ClFN2O/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/h3-10,17-19,26H,11-16H2,1-2H3/t19-,26?/m0/s1
InChIKeyKMIUXLRXZIKYCS-SXMXNQBWSA-N
MW465.01 g/mol
LogP6.21
Rot. Bonds4

About 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one

1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one (PubChem CID 69151365) has the molecular formula C28H30ClFN2O and a molecular weight of 465.01 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
PubChem CID69151365
Molecular FormulaC28H30ClFN2O
Molecular Weight465.01 g/mol
Exact Mass464.20
IUPAC Name1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
SMILESC[C@@H](c1cc(Cl)cc2ccccc12)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C28H30ClFN2O/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/h3-10,17-19,26H,11-16H2,1-2H3/t19-,26?/m0/s1
InChIKeyKMIUXLRXZIKYCS-SXMXNQBWSA-N
XLogP6.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one;hydrochloride
CID 11271972
1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde
CID 174496635
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
CID 91264112
7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride
CID 11202763
6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161229
1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
CID 11214637
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-3-methyl-1H-benzimidazol-2-one
CID 25161231
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
4-(4-fluorophenyl)-2-methyl-8-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 67986626
1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192496
5-chloro-7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-2-methoxyethyl]-1H-indazole
CID 25161097
4-chloro-2-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-N-ethyl-6-methanimidoylaniline
CID 143744701

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one (CID 69151365) is 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one is C[C@@H](c1cc(Cl)cc2ccccc12)N1CCC(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.
What is the InChIKey of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
The InChIKey is KMIUXLRXZIKYCS-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H30ClFN2O/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/h3-10,17-19,26H,11-16H2,1-2H3/t19-,26?/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one?
1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one has a molecular weight of 465.01 g/mol, XLogP of 6.21, 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]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 69151365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).