(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide

C27H40F3N3O5 — CID 11387187

IUPAC(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESCCC1(O)CCCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](C)CNc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H40F3N3O5/c1-3-26(36)10-4-5-20(17-26)15-21(16-24(34)33-11-13-37-14-12-33)25(35)32-19(2)18-31-22-6-8-23(9-7-22)38-27(28,29)30/h6-9,19-21,31,36H,3-5,10-18H2,1-2H3,(H,32,35)/t19-,20?,21+,26?/m0/s1
InChIKeyFDCDGGIHCZLUNN-QOUVWKSWSA-N
MW543.63 g/mol
LogP4.09
Rot. Bonds11

About (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide

(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (PubChem CID 11387187) has the molecular formula C27H40F3N3O5 and a molecular weight of 543.63 g/mol. Its IUPAC name is (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
PubChem CID11387187
Molecular FormulaC27H40F3N3O5
Molecular Weight543.63 g/mol
Exact Mass543.29
IUPAC Name(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
SMILESCCC1(O)CCCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](C)CNc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H40F3N3O5/c1-3-26(36)10-4-5-20(17-26)15-21(16-24(34)33-11-13-37-14-12-33)25(35)32-19(2)18-31-22-6-8-23(9-7-22)38-27(28,29)30/h6-9,19-21,31,36H,3-5,10-18H2,1-2H3,(H,32,35)/t19-,20?,21+,26?/m0/s1
InChIKeyFDCDGGIHCZLUNN-QOUVWKSWSA-N
XLogP4.09
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The IUPAC name of (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide (CID 11387187) is (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is CCC1(O)CCCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](C)CNc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
The InChIKey is FDCDGGIHCZLUNN-QOUVWKSWSA-N. The full InChI is InChI=1S/C27H40F3N3O5/c1-3-26(36)10-4-5-20(17-26)15-21(16-24(34)33-11-13-37-14-12-33)25(35)32-19(2)18-31-22-6-8-23(9-7-22)38-27(28,29)30/h6-9,19-21,31,36H,3-5,10-18H2,1-2H3,(H,32,35)/t19-,20?,21+,26?/m0/s1.
What are the key properties of (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide?
(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide has a molecular weight of 543.63 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide is sourced from PubChem (CID 11387187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).