3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid

C20H21ClF3NO3 — CID 146422184

IUPAC3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc([C@H](OC)C(F)(F)F)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClF3NO3/c1-3-12(11-18(26)27)13-4-9-16(19(28-2)20(22,23)24)17(10-13)25-15-7-5-14(21)6-8-15/h4-10,12,19,25H,3,11H2,1-2H3,(H,26,27)/t12?,19-/m0/s1
InChIKeyUPFBDNFMPVAPKS-RKLCOFROSA-N
MW415.84 g/mol
LogP6.30
Rot. Bonds8

About 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid

3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid (PubChem CID 146422184) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
PubChem CID146422184
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc([C@H](OC)C(F)(F)F)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClF3NO3/c1-3-12(11-18(26)27)13-4-9-16(19(28-2)20(22,23)24)17(10-13)25-15-7-5-14(21)6-8-15/h4-10,12,19,25H,3,11H2,1-2H3,(H,26,27)/t12?,19-/m0/s1
InChIKeyUPFBDNFMPVAPKS-RKLCOFROSA-N
XLogP6.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422262
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[[2-(methoxymethyl)pyrimidin-5-yl]amino]phenyl]pentanoic acid
CID 146422389
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid
CID 146422294
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
CID 146423480

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid (CID 146422184) is 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc([C@H](OC)C(F)(F)F)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The InChIKey is UPFBDNFMPVAPKS-RKLCOFROSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c1-3-12(11-18(26)27)13-4-9-16(19(28-2)20(22,23)24)17(10-13)25-15-7-5-14(21)6-8-15/h4-10,12,19,25H,3,11H2,1-2H3,(H,26,27)/t12?,19-/m0/s1.
What are the key properties of 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid has a molecular weight of 415.84 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid is sourced from PubChem (CID 146422184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).