1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid

C25H22F3N3O4 — CID 138563101

IUPAC1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccccc5)c4)C[C@H]3C2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)21-14-31(29-22(21)23(32)33)24(34)30-12-17-10-20(11-18(17)13-30)35-19-8-4-7-16(9-19)15-5-2-1-3-6-15/h1-9,14,17-18,20H,10-13H2,(H,32,33)/t17-,18+,20?
InChIKeyNKIIJGQEMAGNMT-UFRUDQCGSA-N
MW485.46 g/mol
LogP5.02
Rot. Bonds4

About 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid

1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 138563101) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID138563101
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccccc5)c4)C[C@H]3C2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)21-14-31(29-22(21)23(32)33)24(34)30-12-17-10-20(11-18(17)13-30)35-19-8-4-7-16(9-19)15-5-2-1-3-6-15/h1-9,14,17-18,20H,10-13H2,(H,32,33)/t17-,18+,20?
InChIKeyNKIIJGQEMAGNMT-UFRUDQCGSA-N
XLogP5.02
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896426
1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563071
1-[5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896664
3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
CID 135388672
tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482762
1-[(3aS,6aR)-5-(3-chloro-5-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563093
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563038
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone
CID 161252985
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 140610447
[(3aR,6aS)-5-[3-chloro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171732409

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 138563101) is 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5ccccc5)c4)C[C@H]3C2)cc1C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is NKIIJGQEMAGNMT-UFRUDQCGSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)21-14-31(29-22(21)23(32)33)24(34)30-12-17-10-20(11-18(17)13-30)35-19-8-4-7-16(9-19)15-5-2-1-3-6-15/h1-9,14,17-18,20H,10-13H2,(H,32,33)/t17-,18+,20?.
What are the key properties of 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 485.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 138563101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).