2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide

C43H46F3N7O4 — CID 67384721

IUPAC2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCO[C@@H](C)c3ccc4n[nH]nc4c3)cc2)CC1
InChIInChI=1S/C43H46F3N7O4/c1-30(35-14-19-38-39(28-35)48-49-47-38)57-26-25-50(3)42(56)40(27-33-7-5-4-6-8-33)53(41(55)20-13-32-9-15-36(16-10-32)43(44,45)46)29-34-11-17-37(18-12-34)52-23-21-51(22-24-52)31(2)54/h4-20,28,30,40H,21-27,29H2,1-3H3,(H,47,48,49)/t30-,40?/m0/s1
InChIKeyKEXLEMYZJHLQHU-AYLNDXQWSA-N
MW781.88 g/mol
LogP6.53
Rot. Bonds14

About 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide (PubChem CID 67384721) has the molecular formula C43H46F3N7O4 and a molecular weight of 781.88 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide
PubChem CID67384721
Molecular FormulaC43H46F3N7O4
Molecular Weight781.88 g/mol
Exact Mass781.36
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCO[C@@H](C)c3ccc4n[nH]nc4c3)cc2)CC1
InChIInChI=1S/C43H46F3N7O4/c1-30(35-14-19-38-39(28-35)48-49-47-38)57-26-25-50(3)42(56)40(27-33-7-5-4-6-8-33)53(41(55)20-13-32-9-15-36(16-10-32)43(44,45)46)29-34-11-17-37(18-12-34)52-23-21-51(22-24-52)31(2)54/h4-20,28,30,40H,21-27,29H2,1-3H3,(H,47,48,49)/t30-,40?/m0/s1
InChIKeyKEXLEMYZJHLQHU-AYLNDXQWSA-N
XLogP6.53
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': '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-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide (CID 67384721) is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCO[C@@H](C)c3ccc4n[nH]nc4c3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is KEXLEMYZJHLQHU-AYLNDXQWSA-N. The full InChI is InChI=1S/C43H46F3N7O4/c1-30(35-14-19-38-39(28-35)48-49-47-38)57-26-25-50(3)42(56)40(27-33-7-5-4-6-8-33)53(41(55)20-13-32-9-15-36(16-10-32)43(44,45)46)29-34-11-17-37(18-12-34)52-23-21-51(22-24-52)31(2)54/h4-20,28,30,40H,21-27,29H2,1-3H3,(H,47,48,49)/t30-,40?/m0/s1.
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide?
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 781.88 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-[2-[(1S)-1-(2H-benzotriazol-5-yl)ethoxy]ethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 67384721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).