(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one

C34H32ClF6N5O3 — CID 142823191

IUPAC(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one
SMILESN/C(C(=O)c1c(-c2ccccc2Cl)noc1CNCCN1CCOCC1)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C34H32ClF6N5O3/c35-26-9-5-4-8-25(26)31-28(27(49-45-31)20-43-10-11-46-12-14-48-15-13-46)32(47)29(42)30(22-6-2-1-3-7-22)44-19-21-16-23(33(36,37)38)18-24(17-21)34(39,40)41/h1-9,16-18,43-44H,10-15,19-20,42H2/b30-29-
InChIKeyVZBVHSPYEOKILJ-FLWNBWAVSA-N
MW708.10 g/mol
LogP6.75
Rot. Bonds12

About (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one

(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 142823191) has the molecular formula C34H32ClF6N5O3 and a molecular weight of 708.10 g/mol. Its IUPAC name is (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID142823191
Molecular FormulaC34H32ClF6N5O3
Molecular Weight708.10 g/mol
Exact Mass707.21
IUPAC Name(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one
SMILESN/C(C(=O)c1c(-c2ccccc2Cl)noc1CNCCN1CCOCC1)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C34H32ClF6N5O3/c35-26-9-5-4-8-25(26)31-28(27(49-45-31)20-43-10-11-46-12-14-48-15-13-46)32(47)29(42)30(22-6-2-1-3-7-22)44-19-21-16-23(33(36,37)38)18-24(17-21)34(39,40)41/h1-9,16-18,43-44H,10-15,19-20,42H2/b30-29-
InChIKeyVZBVHSPYEOKILJ-FLWNBWAVSA-N
XLogP6.75
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.10
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(Z)-1-[5-acetyl-3-(2-chlorophenyl)-1,2-oxazol-4-yl]-2-amino-3-[amino-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-morpholin-4-ylprop-2-en-1-one
CID 142823197
3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
3-[(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 142981464
5-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 1093869
3-(2-carbamoylphenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
CID 152621995
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 10312020
5-(2-chlorophenyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
CID 46093851
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922
N-(2-morpholin-4-ylethyl)-2-oxo-2-phenylacetamide
CID 94274550
3-(2-chlorophenyl)-5-methyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 16889576
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one (CID 142823191) is (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one is N/C(C(=O)c1c(-c2ccccc2Cl)noc1CNCCN1CCOCC1)=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is VZBVHSPYEOKILJ-FLWNBWAVSA-N. The full InChI is InChI=1S/C34H32ClF6N5O3/c35-26-9-5-4-8-25(26)31-28(27(49-45-31)20-43-10-11-46-12-14-48-15-13-46)32(47)29(42)30(22-6-2-1-3-7-22)44-19-21-16-23(33(36,37)38)18-24(17-21)34(39,40)41/h1-9,16-18,43-44H,10-15,19-20,42H2/b30-29-.
What are the key properties of (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one?
(Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 708.10 g/mol, XLogP of 6.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[3-(2-chlorophenyl)-5-[(2-morpholin-4-ylethylamino)methyl]-1,2-oxazol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 142823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).