(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone

C32H37FN2O3S — CID 10302719

IUPAC(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C32H37FN2O3S/c1-22(2)39(37,38)27-10-8-24(9-11-27)23(3)25-14-18-34(19-15-25)26-16-20-35(21-17-26)32(36)30-12-13-31(33)29-7-5-4-6-28(29)30/h4-13,22,26H,14-21H2,1-3H3
InChIKeyQNNRMNKNQDMQJI-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.34
Rot. Bonds5

About (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone

(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10302719) has the molecular formula C32H37FN2O3S and a molecular weight of 548.72 g/mol. Its IUPAC name is (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10302719
Molecular FormulaC32H37FN2O3S
Molecular Weight548.72 g/mol
Exact Mass548.25
IUPAC Name(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C32H37FN2O3S/c1-22(2)39(37,38)27-10-8-24(9-11-27)23(3)25-14-18-34(19-15-25)26-16-20-35(21-17-26)32(36)30-12-13-31(33)29-7-5-4-6-28(29)30/h4-13,22,26H,14-21H2,1-3H3
InChIKeyQNNRMNKNQDMQJI-UHFFFAOYSA-N
XLogP6.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone (CID 10302719) is (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone is CC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is QNNRMNKNQDMQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O3S/c1-22(2)39(37,38)27-10-8-24(9-11-27)23(3)25-14-18-34(19-15-25)26-16-20-35(21-17-26)32(36)30-12-13-31(33)29-7-5-4-6-28(29)30/h4-13,22,26H,14-21H2,1-3H3.
What are the key properties of (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone?
(4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 548.72 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoronaphthalen-1-yl)-[4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10302719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).