5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate

C53H64Cl4F2N10O2 — CID 160830723

About 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate (PubChem CID 160830723) has the molecular formula C53H64Cl4F2N10O2 and a molecular weight of 1052.97 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate
• PubChem CID: 160830723
• Molecular Formula: C53H64Cl4F2N10O2
• Molecular Weight: 1052.97 g/mol
• Exact Mass: 1050.39
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate
• SMILES: CC[C@H]1CN(c2ncc(N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NC(=O)Oc3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C30H34Cl2FN5O2.C23H30Cl2FN5/c1-2-24-20-37(29-27(32)17-23(18-34-29)35-30(39)40-26-6-4-3-5-7-26)14-15-38(24)25-10-12-36(13-11-25)19-21-8-9-22(31)16-28(21)33;1-2-19-15-30(23-21(25)12-18(27)13-28-23)9-10-31(19)20-5-7-29(8-6-20)14-16-3-4-17(24)11-22(16)26/h3-9,16-18,24-25H,2,10-15,19-20H2,1H3,(H,35,39);3-4,11-13,19-20H,2,5-10,14-15,27H2,1H3/t24-;19-/m00/s1
• InChIKey: SGTNAHBWWBOORI-GIUNQQAQSA-N
• XLogP: 11.38
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.97
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate (CID 160830723) is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate is CC[C@H]1CN(c2ncc(N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NC(=O)Oc3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate?

The InChIKey is SGTNAHBWWBOORI-GIUNQQAQSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O2.C23H30Cl2FN5/c1-2-24-20-37(29-27(32)17-23(18-34-29)35-30(39)40-26-6-4-3-5-7-26)14-15-38(24)25-10-12-36(13-11-25)19-21-8-9-22(31)16-28(21)33;1-2-19-15-30(23-21(25)12-18(27)13-28-23)9-10-31(19)20-5-7-29(8-6-20)14-16-3-4-17(24)11-22(16)26/h3-9,16-18,24-25H,2,10-15,19-20H2,1H3,(H,35,39);3-4,11-13,19-20H,2,5-10,14-15,27H2,1H3/t24-;19-/m00/s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate?

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 1052.97 g/mol, XLogP of 11.38, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 160830723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).