cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C26H30F3NO4 — CID 155748127

IUPACcis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCOc1cc(C)c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C26H30F3NO4/c1-4-5-6-7-10-34-18-11-15(2)23(16(3)12-18)24(31)30-22-13-17(19-14-20(19)25(32)33)8-9-21(22)26(27,28)29/h8-9,11-13,19-20H,4-7,10,14H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-/m1/s1
InChIKeyMOSUFBSYJWSCEC-WOJBJXKFSA-N
MW477.52 g/mol
LogP6.72
Rot. Bonds10

About cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155748127) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID155748127
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Namecis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCOc1cc(C)c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C26H30F3NO4/c1-4-5-6-7-10-34-18-11-15(2)23(16(3)12-18)24(31)30-22-13-17(19-14-20(19)25(32)33)8-9-21(22)26(27,28)29/h8-9,11-13,19-20H,4-7,10,14H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-/m1/s1
InChIKeyMOSUFBSYJWSCEC-WOJBJXKFSA-N
XLogP6.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
CID 155451798
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-4-[2-(2-fluorophenyl)ethoxy]-2,6-dimethylbenzamide
CID 175747505
3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 155451518
cis-(1R,2S)-2-[3-[[2-(2-methylpropyl)-1-(3-phenylpropyl)pyrrole-3-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 175195192
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 25192306
trans-(1R,2R)-2-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
CID 39058010
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155748127) is cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CCCCCCOc1cc(C)c(C(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2C(F)(F)F)c(C)c1.
What is the InChIKey of cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MOSUFBSYJWSCEC-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-4-5-6-7-10-34-18-11-15(2)23(16(3)12-18)24(31)30-22-13-17(19-14-20(19)25(32)33)8-9-21(22)26(27,28)29/h8-9,11-13,19-20H,4-7,10,14H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155748127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).