(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

C29H37ClFN7O2 — CID 24849977

IUPAC(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H37ClFN7O2/c1-5-21-17-37(26-10-9-25(33-19(26)4)27-34-35-29(40-27)32-6-2)18(3)16-38(21)22-11-13-36(14-12-22)28(39)20-7-8-23(30)24(31)15-20/h7-10,15,18,21-22H,5-6,11-14,16-17H2,1-4H3,(H,32,35)/t18-,21+/m1/s1
InChIKeyKIFHSZCWIVNNEO-NQIIRXRSSA-N
MW570.11 g/mol
LogP5.26
Rot. Bonds7

About (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24849977) has the molecular formula C29H37ClFN7O2 and a molecular weight of 570.11 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24849977
Molecular FormulaC29H37ClFN7O2
Molecular Weight570.11 g/mol
Exact Mass569.27
IUPAC Name(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C29H37ClFN7O2/c1-5-21-17-37(26-10-9-25(33-19(26)4)27-34-35-29(40-27)32-6-2)18(3)16-38(21)22-11-13-36(14-12-22)28(39)20-7-8-23(30)24(31)15-20/h7-10,15,18,21-22H,5-6,11-14,16-17H2,1-4H3,(H,32,35)/t18-,21+/m1/s1
InChIKeyKIFHSZCWIVNNEO-NQIIRXRSSA-N
XLogP5.26
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 24849977) is (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2ccc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KIFHSZCWIVNNEO-NQIIRXRSSA-N. The full InChI is InChI=1S/C29H37ClFN7O2/c1-5-21-17-37(26-10-9-25(33-19(26)4)27-34-35-29(40-27)32-6-2)18(3)16-38(21)22-11-13-36(14-12-22)28(39)20-7-8-23(30)24(31)15-20/h7-10,15,18,21-22H,5-6,11-14,16-17H2,1-4H3,(H,32,35)/t18-,21+/m1/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 570.11 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[4-[(2S,5R)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24849977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).