(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide

C46H53F3N6O4 — CID 67368818

IUPAC(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3ccc4c(c3)OCCN4C)cc2)CC1
InChIInChI=1S/C46H53F3N6O4/c1-34(56)53-24-26-54(27-25-53)40-18-12-37(13-19-40)33-55(44(57)21-15-35-10-16-39(17-11-35)46(47,48)49)42(30-36-8-6-5-7-9-36)45(58)52(4)23-22-50(2)32-38-14-20-41-43(31-38)59-29-28-51(41)3/h5-21,31,42H,22-30,32-33H2,1-4H3/t42-/m0/s1
InChIKeyWVAONVLFCYUSHB-WBCKFURZSA-N
MW810.96 g/mol
LogP6.45
Rot. Bonds14

About (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide

(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide (PubChem CID 67368818) has the molecular formula C46H53F3N6O4 and a molecular weight of 810.96 g/mol. Its IUPAC name is (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide
PubChem CID67368818
Molecular FormulaC46H53F3N6O4
Molecular Weight810.96 g/mol
Exact Mass810.41
IUPAC Name(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3ccc4c(c3)OCCN4C)cc2)CC1
InChIInChI=1S/C46H53F3N6O4/c1-34(56)53-24-26-54(27-25-53)40-18-12-37(13-19-40)33-55(44(57)21-15-35-10-16-39(17-11-35)46(47,48)49)42(30-36-8-6-5-7-9-36)45(58)52(4)23-22-50(2)32-38-14-20-41-43(31-38)59-29-28-51(41)3/h5-21,31,42H,22-30,32-33H2,1-4H3/t42-/m0/s1
InChIKeyWVAONVLFCYUSHB-WBCKFURZSA-N
XLogP6.45
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
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 (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide (CID 67368818) is (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N(C)CCN(C)Cc3ccc4c(c3)OCCN4C)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide?
The InChIKey is WVAONVLFCYUSHB-WBCKFURZSA-N. The full InChI is InChI=1S/C46H53F3N6O4/c1-34(56)53-24-26-54(27-25-53)40-18-12-37(13-19-40)33-55(44(57)21-15-35-10-16-39(17-11-35)46(47,48)49)42(30-36-8-6-5-7-9-36)45(58)52(4)23-22-50(2)32-38-14-20-41-43(31-38)59-29-28-51(41)3/h5-21,31,42H,22-30,32-33H2,1-4H3/t42-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide?
(2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide has a molecular weight of 810.96 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 67368818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).