4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C26H27F3N2O6S — CID 71136112

IUPAC4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC12
InChIInChI=1S/C26H27F3N2O6S/c27-26(28,29)37-17-10-12-18(13-11-17)38(35,36)31-21-6-2-1-4-19(21)25(20-5-3-7-22(20)31)30(16-8-9-16)23(32)14-15-24(33)34/h1-2,4,6,10-13,16,20,22,25H,3,5,7-9,14-15H2,(H,33,34)
InChIKeyLXEBKOWMUVXHOA-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.86
Rot. Bonds8

About 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71136112) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71136112
Molecular FormulaC26H27F3N2O6S
Molecular Weight552.57 g/mol
Exact Mass552.15
IUPAC Name4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC12
InChIInChI=1S/C26H27F3N2O6S/c27-26(28,29)37-17-10-12-18(13-11-17)38(35,36)31-21-6-2-1-4-19(21)25(20-5-3-7-22(20)31)30(16-8-9-16)23(32)14-15-24(33)34/h1-2,4,6,10-13,16,20,22,25H,3,5,7-9,14-15H2,(H,33,34)
InChIKeyLXEBKOWMUVXHOA-UHFFFAOYSA-N
XLogP4.86
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140303
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140167
4-[[(3aR,9R,9aS)-4-[3-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
CID 71139725
4-[cyclopropyl-[9-deuterio-4-[4-(trifluoromethoxy)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 89308402
4-[[(3aR,9R,9aS)-6-chloro-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139950
4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 162565896
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71140689
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71117552
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71136112) is 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC12.
What is the InChIKey of 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is LXEBKOWMUVXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6S/c27-26(28,29)37-17-10-12-18(13-11-17)38(35,36)31-21-6-2-1-4-19(21)25(20-5-3-7-22(20)31)30(16-8-9-16)23(32)14-15-24(33)34/h1-2,4,6,10-13,16,20,22,25H,3,5,7-9,14-15H2,(H,33,34).
What are the key properties of 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 552.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).