1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

C30H30ClFN2O — CID 11214637

IUPAC1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESO=C1C(C2(c3ccc(F)cc3)CCN(CC3CC3)CC2)=CCN1Cc1cc(Cl)cc2ccccc12
InChIInChI=1S/C30H30ClFN2O/c31-25-17-22-3-1-2-4-27(22)23(18-25)20-34-14-11-28(29(34)35)30(24-7-9-26(32)10-8-24)12-15-33(16-13-30)19-21-5-6-21/h1-4,7-11,17-18,21H,5-6,12-16,19-20H2
InChIKeyKUPQWSJQOIWNNC-UHFFFAOYSA-N
MW489.03 g/mol
LogP6.34
Rot. Bonds6

About 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (PubChem CID 11214637) has the molecular formula C30H30ClFN2O and a molecular weight of 489.03 g/mol. Its IUPAC name is 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
PubChem CID11214637
Molecular FormulaC30H30ClFN2O
Molecular Weight489.03 g/mol
Exact Mass488.20
IUPAC Name1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESO=C1C(C2(c3ccc(F)cc3)CCN(CC3CC3)CC2)=CCN1Cc1cc(Cl)cc2ccccc12
InChIInChI=1S/C30H30ClFN2O/c31-25-17-22-3-1-2-4-27(22)23(18-25)20-34-14-11-28(29(34)35)30(24-7-9-26(32)10-8-24)12-15-33(16-13-30)19-21-5-6-21/h1-4,7-11,17-18,21H,5-6,12-16,19-20H2
InChIKeyKUPQWSJQOIWNNC-UHFFFAOYSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.03
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The IUPAC name of 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (CID 11214637) is 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is O=C1C(C2(c3ccc(F)cc3)CCN(CC3CC3)CC2)=CCN1Cc1cc(Cl)cc2ccccc12.
What is the InChIKey of 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The InChIKey is KUPQWSJQOIWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O/c31-25-17-22-3-1-2-4-27(22)23(18-25)20-34-14-11-28(29(34)35)30(24-7-9-26(32)10-8-24)12-15-33(16-13-30)19-21-5-6-21/h1-4,7-11,17-18,21H,5-6,12-16,19-20H2.
What are the key properties of 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one has a molecular weight of 489.03 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 11214637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).