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

C24H34F3N3O4 — CID 23648396

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1
InChIInChI=1S/C24H34F3N3O4/c1-16(14-28-19-7-9-20(10-8-19)34-24(25,26)27)29-23(32)21(13-17-5-3-2-4-6-17)30-22(31)18-11-12-33-15-18/h7-10,16-18,21,28H,2-6,11-15H2,1H3,(H,29,32)(H,30,31)/t16-,18?,21-/m0/s1
InChIKeyKCZCASKMAMEQLV-PGHIUSFISA-N
MW485.55 g/mol
LogP3.99
Rot. Bonds10

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

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide (PubChem CID 23648396) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 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]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide
PubChem CID23648396
Molecular FormulaC24H34F3N3O4
Molecular Weight485.55 g/mol
Exact Mass485.25
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide
SMILESC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1
InChIInChI=1S/C24H34F3N3O4/c1-16(14-28-19-7-9-20(10-8-19)34-24(25,26)27)29-23(32)21(13-17-5-3-2-4-6-17)30-22(31)18-11-12-33-15-18/h7-10,16-18,21,28H,2-6,11-15H2,1H3,(H,29,32)(H,30,31)/t16-,18?,21-/m0/s1
InChIKeyKCZCASKMAMEQLV-PGHIUSFISA-N
XLogP3.99
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.99
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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Related Compounds

Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 19
CID 11191512
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 22
CID 11250282
Succinamide peptidomimetic, 14
CID 11261516
Succinamide peptidomimetic, 31
CID 11283547
Arylaminoethyl amide deriv. 18
CID 11305867
Succinamide peptidomimetic, 20
CID 11329727
Succinamide peptidomimetic, 35
CID 11375856
Succinamide peptidomimetic, 21
CID 11375955

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]oxolane-3-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide (CID 23648396) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-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]oxolane-3-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide?
The InChIKey is KCZCASKMAMEQLV-PGHIUSFISA-N. The full InChI is InChI=1S/C24H34F3N3O4/c1-16(14-28-19-7-9-20(10-8-19)34-24(25,26)27)29-23(32)21(13-17-5-3-2-4-6-17)30-22(31)18-11-12-33-15-18/h7-10,16-18,21,28H,2-6,11-15H2,1H3,(H,29,32)(H,30,31)/t16-,18?,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]oxolane-3-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 3.99, 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]propan-2-yl]amino]propan-2-yl]oxolane-3-carboxamide is sourced from PubChem (CID 23648396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).