tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate

C25H28Cl2F3NO3 — CID 58288418

IUPACtert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
SMILESCc1cc([C@@H](C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H28Cl2F3NO3/c1-14-12-17(8-10-18(14)26)22(15(2)25(28,29)30)23(33)31-20-13-16(6-9-19(20)27)7-11-21(32)34-24(3,4)5/h6,8-10,12-13,15,22H,7,11H2,1-5H3,(H,31,33)/t15-,22+/m1/s1
InChIKeyOCYQQVFEWNHSIB-QRQCRPRQSA-N
MW518.40 g/mol
LogP7.50
Rot. Bonds7

About tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate

tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate (PubChem CID 58288418) has the molecular formula C25H28Cl2F3NO3 and a molecular weight of 518.40 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
PubChem CID58288418
Molecular FormulaC25H28Cl2F3NO3
Molecular Weight518.40 g/mol
Exact Mass517.14
IUPAC Nametert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
SMILESCc1cc([C@@H](C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H28Cl2F3NO3/c1-14-12-17(8-10-18(14)26)22(15(2)25(28,29)30)23(33)31-20-13-16(6-9-19(20)27)7-11-21(32)34-24(3,4)5/h6,8-10,12-13,15,22H,7,11H2,1-5H3,(H,31,33)/t15-,22+/m1/s1
InChIKeyOCYQQVFEWNHSIB-QRQCRPRQSA-N
XLogP7.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 166473427
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate (CID 58288418) is tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate is Cc1cc([C@@H](C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)[C@@H](C)C(F)(F)F)ccc1Cl.
What is the InChIKey of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The InChIKey is OCYQQVFEWNHSIB-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H28Cl2F3NO3/c1-14-12-17(8-10-18(14)26)22(15(2)25(28,29)30)23(33)31-20-13-16(6-9-19(20)27)7-11-21(32)34-24(3,4)5/h6,8-10,12-13,15,22H,7,11H2,1-5H3,(H,31,33)/t15-,22+/m1/s1.
What are the key properties of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate has a molecular weight of 518.40 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 58288418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).