3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide

C27H23ClF3N9O2 — CID 171066351

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide
SMILESO=C(C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1nc2cc(-c3nn[nH]n3)ccc2c2cnccc12
InChIInChI=1S/C27H23ClF3N9O2/c28-21-12-16(2-5-23(21)42-27(29,30)31)14-32-11-7-24(41)34-8-1-9-35-26-19-6-10-33-15-20(19)18-4-3-17(13-22(18)36-26)25-37-39-40-38-25/h2-7,10-13,15,32H,1,8-9,14H2,(H,34,41)(H,35,36)(H,37,38,39,40)
InChIKeyPLDVCANBUQRJFA-UHFFFAOYSA-N
MW597.99 g/mol
LogP4.74
Rot. Bonds11

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide (PubChem CID 171066351) has the molecular formula C27H23ClF3N9O2 and a molecular weight of 597.99 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide
PubChem CID171066351
Molecular FormulaC27H23ClF3N9O2
Molecular Weight597.99 g/mol
Exact Mass597.16
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide
SMILESO=C(C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1nc2cc(-c3nn[nH]n3)ccc2c2cnccc12
InChIInChI=1S/C27H23ClF3N9O2/c28-21-12-16(2-5-23(21)42-27(29,30)31)14-32-11-7-24(41)34-8-1-9-35-26-19-6-10-33-15-20(19)18-4-3-17(13-22(18)36-26)25-37-39-40-38-25/h2-7,10-13,15,32H,1,8-9,14H2,(H,34,41)(H,35,36)(H,37,38,39,40)
InChIKeyPLDVCANBUQRJFA-UHFFFAOYSA-N
XLogP4.74
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.99
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide (CID 171066351) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide is O=C(C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1nc2cc(-c3nn[nH]n3)ccc2c2cnccc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide?
The InChIKey is PLDVCANBUQRJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N9O2/c28-21-12-16(2-5-23(21)42-27(29,30)31)14-32-11-7-24(41)34-8-1-9-35-26-19-6-10-33-15-20(19)18-4-3-17(13-22(18)36-26)25-37-39-40-38-25/h2-7,10-13,15,32H,1,8-9,14H2,(H,34,41)(H,35,36)(H,37,38,39,40).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide has a molecular weight of 597.99 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]prop-2-enamide is sourced from PubChem (CID 171066351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).