(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C24H31ClF2N4O — CID 10695466

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIInChI=1S/C24H31ClF2N4O/c1-4-30(5-2)22-17(3)6-8-19(29-22)15-28-16-24(27)10-12-31(13-11-24)23(32)18-7-9-21(26)20(25)14-18/h6-9,14,28H,4-5,10-13,15-16H2,1-3H3
InChIKeyZXRDUXWLWTXVEO-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.76
Rot. Bonds8

About (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 10695466) has the molecular formula C24H31ClF2N4O and a molecular weight of 464.99 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID10695466
Molecular FormulaC24H31ClF2N4O
Molecular Weight464.99 g/mol
Exact Mass464.22
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIInChI=1S/C24H31ClF2N4O/c1-4-30(5-2)22-17(3)6-8-19(29-22)15-28-16-24(27)10-12-31(13-11-24)23(32)18-7-9-21(26)20(25)14-18/h6-9,14,28H,4-5,10-13,15-16H2,1-3H3
InChIKeyZXRDUXWLWTXVEO-UHFFFAOYSA-N
XLogP4.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 10695466) is (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is ZXRDUXWLWTXVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF2N4O/c1-4-30(5-2)22-17(3)6-8-19(29-22)15-28-16-24(27)10-12-31(13-11-24)23(32)18-7-9-21(26)20(25)14-18/h6-9,14,28H,4-5,10-13,15-16H2,1-3H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 464.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[[6-(diethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 10695466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).