(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid

C24H30F3N5O4 — CID 155548664

IUPAC(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cccc(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O
InChIInChI=1S/C24H30F3N5O4/c1-4-19(5-2)36-21-10-15(23(34)35)9-20(22(21)29-14(3)33)32-13-18(30-31-32)12-28-17-8-6-7-16(11-17)24(25,26)27/h6-8,10-11,13,19-22,28H,4-5,9,12H2,1-3H3,(H,29,33)(H,34,35)/t20-,21+,22+/m0/s1
InChIKeyRBHDTEXDQNNWCV-BHDDXSALSA-N
MW509.53 g/mol
LogP3.94
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 155548664) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid
PubChem CID155548664
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cccc(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O
InChIInChI=1S/C24H30F3N5O4/c1-4-19(5-2)36-21-10-15(23(34)35)9-20(22(21)29-14(3)33)32-13-18(30-31-32)12-28-17-8-6-7-16(11-17)24(25,26)27/h6-8,10-11,13,19-22,28H,4-5,9,12H2,1-3H3,(H,29,33)(H,34,35)/t20-,21+,22+/m0/s1
InChIKeyRBHDTEXDQNNWCV-BHDDXSALSA-N
XLogP3.94
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid (CID 155548664) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cccc(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is RBHDTEXDQNNWCV-BHDDXSALSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-4-19(5-2)36-21-10-15(23(34)35)9-20(22(21)29-14(3)33)32-13-18(30-31-32)12-28-17-8-6-7-16(11-17)24(25,26)27/h6-8,10-11,13,19-22,28H,4-5,9,12H2,1-3H3,(H,29,33)(H,34,35)/t20-,21+,22+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 155548664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).