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

C27H30Cl2F3NO3 — CID 70914954

IUPACtert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
SMILESC[C@H]([C@H](C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C27H30Cl2F3NO3/c1-15(27(30,31)32)24(17-7-10-19(28)11-8-17)25(35)33-22-13-18(9-12-21(22)29)20(16-5-6-16)14-23(34)36-26(2,3)4/h7-13,15-16,20,24H,5-6,14H2,1-4H3,(H,33,35)/t15-,20?,24+/m1/s1
InChIKeyCKWHIYSWHJBSSY-OYBOJAEASA-N
MW544.44 g/mol
LogP8.14
Rot. Bonds8

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

tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate (PubChem CID 70914954) has the molecular formula C27H30Cl2F3NO3 and a molecular weight of 544.44 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
PubChem CID70914954
Molecular FormulaC27H30Cl2F3NO3
Molecular Weight544.44 g/mol
Exact Mass543.16
IUPAC Nametert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
SMILESC[C@H]([C@H](C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C27H30Cl2F3NO3/c1-15(27(30,31)32)24(17-7-10-19(28)11-8-17)25(35)33-22-13-18(9-12-21(22)29)20(16-5-6-16)14-23(34)36-26(2,3)4/h7-13,15-16,20,24H,5-6,14H2,1-4H3,(H,33,35)/t15-,20?,24+/m1/s1
InChIKeyCKWHIYSWHJBSSY-OYBOJAEASA-N
XLogP8.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
(3S)-3-[4-chloro-3-[[(2R,3R)-2-(8-chloronaphthalen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473410
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473400
(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
(3S)-3-[3-[[(2R,3R)-2-(1-benzothiophen-2-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-3-cyclopropylpropanoic acid
CID 166473437
(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
CID 166473431
3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?
The IUPAC name of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate (CID 70914954) is tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?
The canonical SMILES for tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate is C[C@H]([C@H](C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?
The InChIKey is CKWHIYSWHJBSSY-OYBOJAEASA-N. The full InChI is InChI=1S/C27H30Cl2F3NO3/c1-15(27(30,31)32)24(17-7-10-19(28)11-8-17)25(35)33-22-13-18(9-12-21(22)29)20(16-5-6-16)14-23(34)36-26(2,3)4/h7-13,15-16,20,24H,5-6,14H2,1-4H3,(H,33,35)/t15-,20?,24+/m1/s1.
What are the key properties of tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate?
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate has a molecular weight of 544.44 g/mol, XLogP of 8.14, 8 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-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 70914954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).