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

C24H35F3N4O4 — CID 23648401

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C24H35F3N4O4/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-22(32)21(15-18-5-3-2-4-6-18)30-23(33)31-11-13-34-14-12-31/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-/m0/s1
InChIKeyDITGRIWHUBIIMM-UWJYYQICSA-N
MW500.56 g/mol
LogP3.88
Rot. Bonds9

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

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide (PubChem CID 23648401) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
PubChem CID23648401
Molecular FormulaC24H35F3N4O4
Molecular Weight500.56 g/mol
Exact Mass500.26
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C24H35F3N4O4/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-22(32)21(15-18-5-3-2-4-6-18)30-23(33)31-11-13-34-14-12-31/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-/m0/s1
InChIKeyDITGRIWHUBIIMM-UWJYYQICSA-N
XLogP3.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.88
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]propan-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]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide (CID 23648401) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-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]propan-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]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide is C[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]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
The InChIKey is DITGRIWHUBIIMM-UWJYYQICSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-22(32)21(15-18-5-3-2-4-6-18)30-23(33)31-11-13-34-14-12-31/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 3.88, 9 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]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).