N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid

C33H29F4N5O4 — CID 117077664

IUPACN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28FN5O2.C2HF3O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37;3-2(4,5)1(6)7/h1-15,20,34H,16-19,21H2,(H,33,35);(H,6,7)
InChIKeyRWMHXWUTUNCSQT-UHFFFAOYSA-N
MW635.62 g/mol
LogP7.37
Rot. Bonds8

About N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid

N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077664) has the molecular formula C33H29F4N5O4 and a molecular weight of 635.62 g/mol. Its IUPAC name is N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID117077664
Molecular FormulaC33H29F4N5O4
Molecular Weight635.62 g/mol
Exact Mass635.22
IUPAC NameN-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28FN5O2.C2HF3O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37;3-2(4,5)1(6)7/h1-15,20,34H,16-19,21H2,(H,33,35);(H,6,7)
InChIKeyRWMHXWUTUNCSQT-UHFFFAOYSA-N
XLogP7.37
TPSA112.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid (CID 117077664) is N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid is Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RWMHXWUTUNCSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2.C2HF3O2/c32-25-8-6-23(7-9-25)29-30(36-39-31(29)34-21-22-4-2-1-3-5-22)24-14-15-33-28(20-24)35-26-10-12-27(13-11-26)37-16-18-38-19-17-37;3-2(4,5)1(6)7/h1-15,20,34H,16-19,21H2,(H,33,35);(H,6,7).
What are the key properties of N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid?
N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 635.62 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).