5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H26ClF3N4O4 — CID 171066308

IUPAC5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC[C@H](OCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)C1)c1ccncc12
InChIInChI=1S/C28H26ClF3N4O4/c29-23-12-17(2-5-25(23)40-28(30,31)32)14-33-8-1-11-39-19-7-10-36(16-19)26-21-6-9-34-15-22(21)20-4-3-18(27(37)38)13-24(20)35-26/h2-6,9,12-13,15,19,33H,1,7-8,10-11,14,16H2,(H,37,38)/t19-/m0/s1
InChIKeyJNMXVLNAQSLQFN-IBGZPJMESA-N
MW574.99 g/mol
LogP5.81
Rot. Bonds10

About 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066308) has the molecular formula C28H26ClF3N4O4 and a molecular weight of 574.99 g/mol. Its IUPAC name is 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID171066308
Molecular FormulaC28H26ClF3N4O4
Molecular Weight574.99 g/mol
Exact Mass574.16
IUPAC Name5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC[C@H](OCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)C1)c1ccncc12
InChIInChI=1S/C28H26ClF3N4O4/c29-23-12-17(2-5-25(23)40-28(30,31)32)14-33-8-1-11-39-19-7-10-36(16-19)26-21-6-9-34-15-22(21)20-4-3-18(27(37)38)13-24(20)35-26/h2-6,9,12-13,15,19,33H,1,7-8,10-11,14,16H2,(H,37,38)/t19-/m0/s1
InChIKeyJNMXVLNAQSLQFN-IBGZPJMESA-N
XLogP5.81
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066308) is 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(N1CC[C@H](OCCCNCc3ccc(OC(F)(F)F)c(Cl)c3)C1)c1ccncc12.
What is the InChIKey of 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is JNMXVLNAQSLQFN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26ClF3N4O4/c29-23-12-17(2-5-25(23)40-28(30,31)32)14-33-8-1-11-39-19-7-10-36(16-19)26-21-6-9-34-15-22(21)20-4-3-18(27(37)38)13-24(20)35-26/h2-6,9,12-13,15,19,33H,1,7-8,10-11,14,16H2,(H,37,38)/t19-/m0/s1.
What are the key properties of 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 574.99 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propoxy]pyrrolidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).