methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

C31H39ClF2N2O7 — CID 176799373

About methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate

methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 176799373) has the molecular formula C31H39ClF2N2O7 and a molecular weight of 625.11 g/mol. Its IUPAC name is methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
• PubChem CID: 176799373
• Molecular Formula: C31H39ClF2N2O7
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.24
• IUPAC Name: methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
• SMILES: CCOc1cc(C(C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)c(Cl)c(OCC)c1C(C)=O
• InChI: InChI=1S/C31H39ClF2N2O7/c1-7-41-24-16-23(26(32)27(42-8-2)25(24)20(4)37)19(3)36(14-15-43-21(5)22-12-10-9-11-13-22)29(39)35-30(28(38)40-6)17-31(33,34)18-30/h9-13,16,19,21H,7-8,14-15,17-18H2,1-6H3,(H,35,39)/t19?,21-/m0/s1
• InChIKey: LNFFEPQTLYBQNT-QWAKEFERSA-N
• XLogP: 6.53
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate (CID 176799373) is methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is CCOc1cc(C(C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)OC)CC(F)(F)C2)c(Cl)c(OCC)c1C(C)=O.

What is the InChIKey of methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

The InChIKey is LNFFEPQTLYBQNT-QWAKEFERSA-N. The full InChI is InChI=1S/C31H39ClF2N2O7/c1-7-41-24-16-23(26(32)27(42-8-2)25(24)20(4)37)19(3)36(14-15-43-21(5)22-12-10-9-11-13-22)29(39)35-30(28(38)40-6)17-31(33,34)18-30/h9-13,16,19,21H,7-8,14-15,17-18H2,1-6H3,(H,35,39)/t19?,21-/m0/s1.

What are the key properties of methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate?

methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 625.11 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 176799373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).