CID 140611534

C21H24F3N4O3 — CID 140611534

IUPAC—
SMILES[NH][C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(C(N)=O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H24F3N4O3/c22-14-8-16(24)15(23)6-12(14)5-13(25)7-18(29)28-4-1-11-9-27(10-17(11)28)20(31)21(2-3-21)19(26)30/h6,8,11,13,17,25H,1-5,7,9-10H2,(H2,26,30)/t11-,13+,17+/m0/s1
InChIKeyQUSMXAWOCAGSGF-XTQGRXLLSA-N
MW437.44 g/mol
LogP1.01
Rot. Bonds6

About CID 140611534

CID 140611534 (PubChem CID 140611534) has the molecular formula C21H24F3N4O3 and a molecular weight of 437.44 g/mol.

Molecular Properties

Compound NameCID 140611534
PubChem CID140611534
Molecular FormulaC21H24F3N4O3
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name—
SMILES[NH][C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(C(N)=O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H24F3N4O3/c22-14-8-16(24)15(23)6-12(14)5-13(25)7-18(29)28-4-1-11-9-27(10-17(11)28)20(31)21(2-3-21)19(26)30/h6,8,11,13,17,25H,1-5,7,9-10H2,(H2,26,30)/t11-,13+,17+/m0/s1
InChIKeyQUSMXAWOCAGSGF-XTQGRXLLSA-N
XLogP1.01
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 140611509
CID 140611509
CID 140611533
CID 140611533
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclopropane-1-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
CID 160812862
1-[(3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482545
bis((3R)-1-[(3aS,6aS)-5-(1-hydroxycyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674688
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
(3R)-1-[(3aS,6aS)-5-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;bis((E)-but-2-enedioic acid)
CID 54675007
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
bis((3R)-1-[(3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one);(E)-but-2-enedioic acid
CID 54674532
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-methylbutan-1-one;(E)-but-2-enedioic acid
CID 89482692
(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide;(E)-3-formyloxyprop-2-enoic acid;methane
CID 157349678
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781

Frequently Asked Questions

What is the IUPAC name of CID 140611534?
The IUPAC name of CID 140611534 (CID 140611534) is not available.
What is the SMILES notation for CID 140611534?
The canonical SMILES for CID 140611534 is [NH][C@@H](CC(=O)N1CC[C@H]2CN(C(=O)C3(C(N)=O)CC3)C[C@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of CID 140611534?
The InChIKey is QUSMXAWOCAGSGF-XTQGRXLLSA-N. The full InChI is InChI=1S/C21H24F3N4O3/c22-14-8-16(24)15(23)6-12(14)5-13(25)7-18(29)28-4-1-11-9-27(10-17(11)28)20(31)21(2-3-21)19(26)30/h6,8,11,13,17,25H,1-5,7,9-10H2,(H2,26,30)/t11-,13+,17+/m0/s1.
What are the key properties of CID 140611534?
CID 140611534 has a molecular weight of 437.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140611534 is sourced from PubChem (CID 140611534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).