tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate

C25H24F6N6O5 — CID 174705402

IUPACtert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate
SMILES[H]/N=C(/C[C@H](C)Nc1ncc(NC(=O)c2nc(-c3ccccc3OC(F)(F)F)oc2C(F)(F)F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H24F6N6O5/c1-12(9-15(32)21(39)42-23(2,3)4)35-22-33-10-13(11-34-22)36-19(38)17-18(24(26,27)28)40-20(37-17)14-7-5-6-8-16(14)41-25(29,30)31/h5-8,10-12,32H,9H2,1-4H3,(H,36,38)(H,33,34,35)/b32-15-/t12-/m0/s1
InChIKeyKKIAPDIZOMBGLN-KFCNFCSISA-N
MW602.49 g/mol
LogP5.85
Rot. Bonds9

About tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate

tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate (PubChem CID 174705402) has the molecular formula C25H24F6N6O5 and a molecular weight of 602.49 g/mol. Its IUPAC name is tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate
PubChem CID174705402
Molecular FormulaC25H24F6N6O5
Molecular Weight602.49 g/mol
Exact Mass602.17
IUPAC Nametert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate
SMILES[H]/N=C(/C[C@H](C)Nc1ncc(NC(=O)c2nc(-c3ccccc3OC(F)(F)F)oc2C(F)(F)F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H24F6N6O5/c1-12(9-15(32)21(39)42-23(2,3)4)35-22-33-10-13(11-34-22)36-19(38)17-18(24(26,27)28)40-20(37-17)14-7-5-6-8-16(14)41-25(29,30)31/h5-8,10-12,32H,9H2,1-4H3,(H,36,38)(H,33,34,35)/b32-15-/t12-/m0/s1
InChIKeyKKIAPDIZOMBGLN-KFCNFCSISA-N
XLogP5.85
TPSA152.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 86629271
(4S)-2-imino-4-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]pentanoic acid
CID 174620576
5-(1,1-difluoropropyl)-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid
CID 70870821
N-[6-(2-hydroxyethylamino)-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301302
2-phenyl-N-(3-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 57394997
N-[4-[(1-hydroxy-2-methylpropan-2-yl)amino]phenyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 162546274
tert-butyl (3R)-3-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 152900429
2-[methyl-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]amino]acetic acid
CID 59301334
N-[6-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301372
tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate
CID 174780174
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethoxy)benzamide
CID 69074322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate?
The IUPAC name of tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate (CID 174705402) is tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate is [H]/N=C(/C[C@H](C)Nc1ncc(NC(=O)c2nc(-c3ccccc3OC(F)(F)F)oc2C(F)(F)F)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate?
The InChIKey is KKIAPDIZOMBGLN-KFCNFCSISA-N. The full InChI is InChI=1S/C25H24F6N6O5/c1-12(9-15(32)21(39)42-23(2,3)4)35-22-33-10-13(11-34-22)36-19(38)17-18(24(26,27)28)40-20(37-17)14-7-5-6-8-16(14)41-25(29,30)31/h5-8,10-12,32H,9H2,1-4H3,(H,36,38)(H,33,34,35)/b32-15-/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate?
tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate has a molecular weight of 602.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-imino-4-[[5-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]amino]pentanoate is sourced from PubChem (CID 174705402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).