1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C22H21ClF3NO3 — CID 164612363

IUPAC1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3NO3/c1-13(22(24,25)26)18(15-5-7-16(23)8-6-15)19(28)27-17-4-2-3-14(11-17)12-21(9-10-21)20(29)30/h2-8,11,13,18H,9-10,12H2,1H3,(H,27,28)(H,29,30)/t13-,18+/m1/s1
InChIKeyACYZUCXTHBEOSG-ACJLOTCBSA-N
MW439.86 g/mol
LogP5.67
Rot. Bonds7

About 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 164612363) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID164612363
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3NO3/c1-13(22(24,25)26)18(15-5-7-16(23)8-6-15)19(28)27-17-4-2-3-14(11-17)12-21(9-10-21)20(29)30/h2-8,11,13,18H,9-10,12H2,1H3,(H,27,28)(H,29,30)/t13-,18+/m1/s1
InChIKeyACYZUCXTHBEOSG-ACJLOTCBSA-N
XLogP5.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 164612363) is 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is C[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ACYZUCXTHBEOSG-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H21ClF3NO3/c1-13(22(24,25)26)18(15-5-7-16(23)8-6-15)19(28)27-17-4-2-3-14(11-17)12-21(9-10-21)20(29)30/h2-8,11,13,18H,9-10,12H2,1H3,(H,27,28)(H,29,30)/t13-,18+/m1/s1.
What are the key properties of 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 439.86 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164612363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).