tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C27H30F4N4O4 — CID 123310776

IUPACtert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCc1ncc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)o1
InChIInChI=1S/C27H30F4N4O4/c1-15-32-14-22(38-15)23(36)33-13-19(27(29,30)31)21-12-17(26(5,6)35-24(37)39-25(2,3)4)11-20(34-21)16-7-9-18(28)10-8-16/h7-12,14,19H,13H2,1-6H3,(H,33,36)(H,35,37)
InChIKeyKYHKRFZDDWGMRL-UHFFFAOYSA-N
MW550.55 g/mol
LogP6.02
Rot. Bonds7

About tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 123310776) has the molecular formula C27H30F4N4O4 and a molecular weight of 550.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID123310776
Molecular FormulaC27H30F4N4O4
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCc1ncc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)o1
InChIInChI=1S/C27H30F4N4O4/c1-15-32-14-22(38-15)23(36)33-13-19(27(29,30)31)21-12-17(26(5,6)35-24(37)39-25(2,3)4)11-20(34-21)16-7-9-18(28)10-8-16/h7-12,14,19H,13H2,1-6H3,(H,33,36)(H,35,37)
InChIKeyKYHKRFZDDWGMRL-UHFFFAOYSA-N
XLogP6.02
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 123310776) is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is Cc1ncc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)o1.
What is the InChIKey of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is KYHKRFZDDWGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O4/c1-15-32-14-22(38-15)23(36)33-13-19(27(29,30)31)21-12-17(26(5,6)35-24(37)39-25(2,3)4)11-20(34-21)16-7-9-18(28)10-8-16/h7-12,14,19H,13H2,1-6H3,(H,33,36)(H,35,37).
What are the key properties of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 550.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[(2-methyl-1,3-oxazole-5-carbonyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 123310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).