2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide

C39H43F3N6O5 — CID 67370352

IUPAC2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)nc3)C(Cc3ccccc3)C(=O)N(C)CCOCc3cc(C)on3)cc2)CC1
InChIInChI=1S/C39H43F3N6O5/c1-28-23-33(44-53-28)27-52-22-21-45(3)38(51)35(24-30-7-5-4-6-8-30)48(37(50)16-12-31-11-15-36(43-25-31)39(40,41)42)26-32-9-13-34(14-10-32)47-19-17-46(18-20-47)29(2)49/h4-16,23,25,35H,17-22,24,26-27H2,1-3H3
InChIKeyZUGLYPOQJPBPEM-UHFFFAOYSA-N
MW732.80 g/mol
LogP5.39
Rot. Bonds14

About 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide (PubChem CID 67370352) has the molecular formula C39H43F3N6O5 and a molecular weight of 732.80 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide
PubChem CID67370352
Molecular FormulaC39H43F3N6O5
Molecular Weight732.80 g/mol
Exact Mass732.32
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)nc3)C(Cc3ccccc3)C(=O)N(C)CCOCc3cc(C)on3)cc2)CC1
InChIInChI=1S/C39H43F3N6O5/c1-28-23-33(44-53-28)27-52-22-21-45(3)38(51)35(24-30-7-5-4-6-8-30)48(37(50)16-12-31-11-15-36(43-25-31)39(40,41)42)26-32-9-13-34(14-10-32)47-19-17-46(18-20-47)29(2)49/h4-16,23,25,35H,17-22,24,26-27H2,1-3H3
InChIKeyZUGLYPOQJPBPEM-UHFFFAOYSA-N
XLogP5.39
TPSA112.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide (CID 67370352) is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)nc3)C(Cc3ccccc3)C(=O)N(C)CCOCc3cc(C)on3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide?
The InChIKey is ZUGLYPOQJPBPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N6O5/c1-28-23-33(44-53-28)27-52-22-21-45(3)38(51)35(24-30-7-5-4-6-8-30)48(37(50)16-12-31-11-15-36(43-25-31)39(40,41)42)26-32-9-13-34(14-10-32)47-19-17-46(18-20-47)29(2)49/h4-16,23,25,35H,17-22,24,26-27H2,1-3H3.
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide?
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide has a molecular weight of 732.80 g/mol, XLogP of 5.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 67370352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).