1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C23H21F6NO4 — CID 88548606

IUPAC1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C(C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C23H21F6NO4/c1-13(22(24,25)26)18(15-5-7-17(8-6-15)34-23(27,28)29)19(31)30-16-4-2-3-14(11-16)12-21(9-10-21)20(32)33/h2-8,11,13,18H,9-10,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyOJBAJLDPQJTALC-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.91
Rot. Bonds8

About 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 88548606) has the molecular formula C23H21F6NO4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID88548606
Molecular FormulaC23H21F6NO4
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C(C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C23H21F6NO4/c1-13(22(24,25)26)18(15-5-7-17(8-6-15)34-23(27,28)29)19(31)30-16-4-2-3-14(11-16)12-21(9-10-21)20(32)33/h2-8,11,13,18H,9-10,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyOJBAJLDPQJTALC-UHFFFAOYSA-N
XLogP5.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
CID 118091065
N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 123289663
tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136539
1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 57344330
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528
N-[3-[(dimethylamino)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 78862850
1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 163501229
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 88548606) is 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is CC(C(C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OJBAJLDPQJTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO4/c1-13(22(24,25)26)18(15-5-7-17(8-6-15)34-23(27,28)29)19(31)30-16-4-2-3-14(11-16)12-21(9-10-21)20(32)33/h2-8,11,13,18H,9-10,12H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 489.41 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88548606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).