1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C27H27ClF3N9O3 — CID 146305432

About 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 146305432) has the molecular formula C27H27ClF3N9O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 146305432
• Molecular Formula: C27H27ClF3N9O3
• Molecular Weight: 618.02 g/mol
• Exact Mass: 617.19
• IUPAC Name: 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• SMILES: COc1cc(N2CCN(C(=O)C(F)(F)F)CC2)ccc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C27H27ClF3N9O3/c1-17(15-40-16-34-36-37-40)43-23-11-18(3-5-21(23)28)19-13-32-26(33-14-19)35-22-6-4-20(12-24(22)42-2)38-7-9-39(10-8-38)25(41)27(29,30)31/h3-6,11-14,16-17H,7-10,15H2,1-2H3,(H,32,33,35)/t17-/m0/s1
• InChIKey: OWBTVAWGINAVDK-KRWDZBQOSA-N
• XLogP: 4.21
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.02
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 146305432) is 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is COc1cc(N2CCN(C(=O)C(F)(F)F)CC2)ccc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is OWBTVAWGINAVDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27ClF3N9O3/c1-17(15-40-16-34-36-37-40)43-23-11-18(3-5-21(23)28)19-13-32-26(33-14-19)35-22-6-4-20(12-24(22)42-2)38-7-9-39(10-8-38)25(41)27(29,30)31/h3-6,11-14,16-17H,7-10,15H2,1-2H3,(H,32,33,35)/t17-/m0/s1.

What are the key properties of 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 618.02 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 146305432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).