methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C27H33F5N4O6 — CID 168976328

IUPACmethyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C27H33F5N4O6/c1-26(28,29)12-10-18(21(37)23(39)33-17-8-9-17)34-22(38)19-14-16(27(30,31)32)11-13-36(19)24(40)20(35-25(41)42-2)15-6-4-3-5-7-15/h3-7,16-20H,8-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)/t16-,18+,19+,20+/m1/s1
InChIKeyKNCOOYLCIYXCOU-GTAWCEEGSA-N
MW604.57 g/mol
LogP3.02
Rot. Bonds11

About methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 168976328) has the molecular formula C27H33F5N4O6 and a molecular weight of 604.57 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID168976328
Molecular FormulaC27H33F5N4O6
Molecular Weight604.57 g/mol
Exact Mass604.23
IUPAC Namemethyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C27H33F5N4O6/c1-26(28,29)12-10-18(21(37)23(39)33-17-8-9-17)34-22(38)19-14-16(27(30,31)32)11-13-36(19)24(40)20(35-25(41)42-2)15-6-4-3-5-7-15/h3-7,16-20H,8-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)/t16-,18+,19+,20+/m1/s1
InChIKeyKNCOOYLCIYXCOU-GTAWCEEGSA-N
XLogP3.02
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 168976328) is methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KNCOOYLCIYXCOU-GTAWCEEGSA-N. The full InChI is InChI=1S/C27H33F5N4O6/c1-26(28,29)12-10-18(21(37)23(39)33-17-8-9-17)34-22(38)19-14-16(27(30,31)32)11-13-36(19)24(40)20(35-25(41)42-2)15-6-4-3-5-7-15/h3-7,16-20H,8-14H2,1-2H3,(H,33,39)(H,34,38)(H,35,41)/t16-,18+,19+,20+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 604.57 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 168976328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).