tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate

C26H26F3N5O4 — CID 162653113

IUPACtert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H26F3N5O4/c1-24(2,3)38-23(36)33-19-8-5-16(6-9-19)18-13-31-34(14-18)15-25(4,37)22(35)32-20-10-7-17(12-30)21(11-20)26(27,28)29/h5-11,13-14,37H,15H2,1-4H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyUGHKAGADCYVQFE-VWLOTQADSA-N
MW529.52 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate

tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 162653113) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate
PubChem CID162653113
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Nametert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H26F3N5O4/c1-24(2,3)38-23(36)33-19-8-5-16(6-9-19)18-13-31-34(14-18)15-25(4,37)22(35)32-20-10-7-17(12-30)21(11-20)26(27,28)29/h5-11,13-14,37H,15H2,1-4H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyUGHKAGADCYVQFE-VWLOTQADSA-N
XLogP5.18
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate (CID 162653113) is tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate?
The InChIKey is UGHKAGADCYVQFE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-24(2,3)38-23(36)33-19-8-5-16(6-9-19)18-13-31-34(14-18)15-25(4,37)22(35)32-20-10-7-17(12-30)21(11-20)26(27,28)29/h5-11,13-14,37H,15H2,1-4H3,(H,32,35)(H,33,36)/t25-/m0/s1.
What are the key properties of tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate?
tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 162653113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).