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'}

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

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
N-[(1R)-1-[(Benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide
CID 9547980
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 15
CID 11157631
Succinamide peptidomimetic, 16
CID 11157632
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 32
CID 11180007
Succinamide peptidomimetic, 19
CID 11191512
Succinamide peptidomimetic, 34
CID 11203484
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 33
CID 11238059

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).