tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate

C32H37ClFN5O5 — CID 166165619

About tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166165619) has the molecular formula C32H37ClFN5O5 and a molecular weight of 626.13 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 166165619
• Molecular Formula: C32H37ClFN5O5
• Molecular Weight: 626.13 g/mol
• Exact Mass: 625.25
• IUPAC Name: tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1c(-c2ccc(N3CCN(C)C3=O)c(Cl)c2)cc(F)cc1-c1cnc(CO)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C32H37ClFN5O5/c1-32(2,3)44-31(42)38-11-9-37(10-12-38)28-15-21(18-35-26(28)19-40)24-17-22(34)16-23(29(24)43-5)20-6-7-27(25(33)14-20)39-13-8-36(4)30(39)41/h6-7,14-18,40H,8-13,19H2,1-5H3
• InChIKey: CLEQCUYYNPKFKJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 98.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.13
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate (CID 166165619) is tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate is COc1c(-c2ccc(N3CCN(C)C3=O)c(Cl)c2)cc(F)cc1-c1cnc(CO)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is CLEQCUYYNPKFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN5O5/c1-32(2,3)44-31(42)38-11-9-37(10-12-38)28-15-21(18-35-26(28)19-40)24-17-22(34)16-23(29(24)43-5)20-6-7-27(25(33)14-20)39-13-8-36(4)30(39)41/h6-7,14-18,40H,8-13,19H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 626.13 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).