N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide

C25H37F3N4O4 — CID 23648402

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1
InChIKeyBQJFNSUGTXLHFL-UGKGYDQZSA-N
MW514.59 g/mol
LogP4.27
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide (PubChem CID 23648402) has the molecular formula C25H37F3N4O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
PubChem CID23648402
Molecular FormulaC25H37F3N4O4
Molecular Weight514.59 g/mol
Exact Mass514.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
SMILESCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1
InChIKeyBQJFNSUGTXLHFL-UGKGYDQZSA-N
XLogP4.27
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide (CID 23648402) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide is CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
The InChIKey is BQJFNSUGTXLHFL-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).