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Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate

C27H37F3N2O4 — CID 141462951

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOCC1(C(C)N(F)C(=O)C(F)(F)[C@@H]2C[C@@H]2c2ccccc2)CCN(CC2(C(=O)OC)CCC2)CC1
InChIInChI=1S/C27H37F3N2O4/c1-19(32(30)23(33)27(28,29)22-16-21(22)20-8-5-4-6-9-20)26(18-35-2)12-14-31(15-13-26)17-25(10-7-11-25)24(34)36-3/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3/t19?,21-,22-/m1/s1
InChIKeyLIAAGTHXYPUHOE-CEAUUGKZSA-N
MW510.60 g/mol
LogP4.60
Rot. Bonds10

About Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate

Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 141462951) has the molecular formula C27H37F3N2O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound NameMethyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
PubChem CID141462951
Molecular FormulaC27H37F3N2O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Namemethyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOCC1(C(C)N(F)C(=O)C(F)(F)[C@@H]2C[C@@H]2c2ccccc2)CCN(CC2(C(=O)OC)CCC2)CC1
InChIInChI=1S/C27H37F3N2O4/c1-19(32(30)23(33)27(28,29)22-16-21(22)20-8-5-4-6-9-20)26(18-35-2)12-14-31(15-13-26)17-25(10-7-11-25)24(34)36-3/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3/t19?,21-,22-/m1/s1
InChIKeyLIAAGTHXYPUHOE-CEAUUGKZSA-N
XLogP4.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate (CID 141462951) is methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate is COCC1(C(C)N(F)C(=O)C(F)(F)[C@@H]2C[C@@H]2c2ccccc2)CCN(CC2(C(=O)OC)CCC2)CC1.
What is the InChIKey of Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The InChIKey is LIAAGTHXYPUHOE-CEAUUGKZSA-N. The full InChI is InChI=1S/C27H37F3N2O4/c1-19(32(30)23(33)27(28,29)22-16-21(22)20-8-5-4-6-9-20)26(18-35-2)12-14-31(15-13-26)17-25(10-7-11-25)24(34)36-3/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3/t19?,21-,22-/m1/s1.
What are the key properties of Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 141462951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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