(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H33F3N4O5 — CID 167229617

IUPAC(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)C2[C@@H]3[C@H](CN2C(=O)COc2ccc(OC(F)(F)F)cc2)C3(C)C)C(=O)N1
InChIInChI=1S/C27H33F3N4O5/c1-25(2)10-9-15(23(36)33-25)11-16(12-31)32-24(37)22-21-19(26(21,3)4)13-34(22)20(35)14-38-17-5-7-18(8-6-17)39-27(28,29)30/h5-8,15-16,19,21-22H,9-11,13-14H2,1-4H3,(H,32,37)(H,33,36)/t15-,16-,19-,21-,22?/m0/s1
InChIKeyWURHDBILQWFHEL-KKIYQZTLSA-N
MW550.58 g/mol
LogP3.15
Rot. Bonds8

About (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167229617) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167229617
Molecular FormulaC27H33F3N4O5
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC Name(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)C2[C@@H]3[C@H](CN2C(=O)COc2ccc(OC(F)(F)F)cc2)C3(C)C)C(=O)N1
InChIInChI=1S/C27H33F3N4O5/c1-25(2)10-9-15(23(36)33-25)11-16(12-31)32-24(37)22-21-19(26(21,3)4)13-34(22)20(35)14-38-17-5-7-18(8-6-17)39-27(28,29)30/h5-8,15-16,19,21-22H,9-11,13-14H2,1-4H3,(H,32,37)(H,33,36)/t15-,16-,19-,21-,22?/m0/s1
InChIKeyWURHDBILQWFHEL-KKIYQZTLSA-N
XLogP3.15
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167229617) is (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)C2[C@@H]3[C@H](CN2C(=O)COc2ccc(OC(F)(F)F)cc2)C3(C)C)C(=O)N1.
What is the InChIKey of (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WURHDBILQWFHEL-KKIYQZTLSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-25(2)10-9-15(23(36)33-25)11-16(12-31)32-24(37)22-21-19(26(21,3)4)13-34(22)20(35)14-38-17-5-7-18(8-6-17)39-27(28,29)30/h5-8,15-16,19,21-22H,9-11,13-14H2,1-4H3,(H,32,37)(H,33,36)/t15-,16-,19-,21-,22?/m0/s1.
What are the key properties of (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167229617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).