3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

C23H21F3N2O3 — CID 98400010

IUPAC3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)15-4-1-3-13(11-15)21-17-6-2-5-16(17)18-12-14(7-8-19(18)28-21)22(31)27-10-9-20(29)30/h1-5,7-8,11-12,16-17,21,28H,6,9-10H2,(H,27,31)(H,29,30)/t16-,17-,21+/m1/s1
InChIKeyHDDVJUMMISFTBQ-LZJOCLMNSA-N
MW430.43 g/mol
LogP4.74
Rot. Bonds5

About 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (PubChem CID 98400010) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
PubChem CID98400010
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)15-4-1-3-13(11-15)21-17-6-2-5-16(17)18-12-14(7-8-19(18)28-21)22(31)27-10-9-20(29)30/h1-5,7-8,11-12,16-17,21,28H,6,9-10H2,(H,27,31)(H,29,30)/t16-,17-,21+/m1/s1
InChIKeyHDDVJUMMISFTBQ-LZJOCLMNSA-N
XLogP4.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 99987687
3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895110
3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895146
3-[[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 5297727
3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895116
(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7070710
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4R,9bR)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069439
N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 39373782
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386992
(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (CID 98400010) is 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is HDDVJUMMISFTBQ-LZJOCLMNSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)15-4-1-3-13(11-15)21-17-6-2-5-16(17)18-12-14(7-8-19(18)28-21)22(31)27-10-9-20(29)30/h1-5,7-8,11-12,16-17,21,28H,6,9-10H2,(H,27,31)(H,29,30)/t16-,17-,21+/m1/s1.
What are the key properties of 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 430.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 98400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).