(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C52H63Cl2F2N11O4 — CID 158945416

About (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 158945416) has the molecular formula C52H63Cl2F2N11O4 and a molecular weight of 1015.05 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• PubChem CID: 158945416
• Molecular Formula: C52H63Cl2F2N11O4
• Molecular Weight: 1015.05 g/mol
• Exact Mass: 1013.44
• IUPAC Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(-c3ncn[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
• InChI: InChI=1S/C26H31ClFN7O.C26H32ClFN4O3/c1-3-19-15-34(24-7-6-23(31-17(24)2)25-29-16-30-32-25)12-13-35(19)20-8-10-33(11-9-20)26(36)18-4-5-21(27)22(28)14-18;1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h4-7,14,16,19-20H,3,8-13,15H2,1-2H3,(H,29,30,32);5-8,15,19-20H,4,9-14,16H2,1-3H3/t2*19-/m00/s1
• InChIKey: JKTMNAJPCZKMFZ-KXSSUAHJSA-N
• XLogP: 8.35
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.05
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 158945416) is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(-c3ncn[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.

What is the InChIKey of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The InChIKey is JKTMNAJPCZKMFZ-KXSSUAHJSA-N. The full InChI is InChI=1S/C26H31ClFN7O.C26H32ClFN4O3/c1-3-19-15-34(24-7-6-23(31-17(24)2)25-29-16-30-32-25)12-13-35(19)20-8-10-33(11-9-20)26(36)18-4-5-21(27)22(28)14-18;1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h4-7,14,16,19-20H,3,8-13,15H2,1-2H3,(H,29,30,32);5-8,15,19-20H,4,9-14,16H2,1-3H3/t2*19-/m00/s1.

What are the key properties of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 1015.05 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 158945416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).