(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

C27H24ClF6N5O4 — CID 142823197

IUPAC(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
SMILESCC(=O)c1onc(-c2ccccc2Cl)c1C(=O)/C(N)=C(/N(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C27H24ClF6N5O4/c1-14(40)24-20(22(37-43-24)18-4-2-3-5-19(18)28)23(41)21(35)25(38-6-8-42-9-7-38)39(36)13-15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h2-5,10-12H,6-9,13,35-36H2,1H3/b25-21-
InChIKeyBGWZVNBMIFVKHX-DAFNUICNSA-N
MW631.96 g/mol
LogP5.25
Rot. Bonds8

About (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

(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 (PubChem CID 142823197) has the molecular formula C27H24ClF6N5O4 and a molecular weight of 631.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142823197
Molecular FormulaC27H24ClF6N5O4
Molecular Weight631.96 g/mol
Exact Mass631.14
IUPAC Name(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
SMILESCC(=O)c1onc(-c2ccccc2Cl)c1C(=O)/C(N)=C(/N(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C27H24ClF6N5O4/c1-14(40)24-20(22(37-43-24)18-4-2-3-5-19(18)28)23(41)21(35)25(38-6-8-42-9-7-38)39(36)13-15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h2-5,10-12H,6-9,13,35-36H2,1H3/b25-21-
InChIKeyBGWZVNBMIFVKHX-DAFNUICNSA-N
XLogP5.25
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.96
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1onc(-c2ccccc2Cl)c1C(=O)/C(N)=C(/N(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is BGWZVNBMIFVKHX-DAFNUICNSA-N. The full InChI is InChI=1S/C27H24ClF6N5O4/c1-14(40)24-20(22(37-43-24)18-4-2-3-5-19(18)28)23(41)21(35)25(38-6-8-42-9-7-38)39(36)13-15-10-16(26(29,30)31)12-17(11-15)27(32,33)34/h2-5,10-12H,6-9,13,35-36H2,1H3/b25-21-.
What are the key properties of (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?
(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 has a molecular weight of 631.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142823197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).