3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

C40H47F4N5O4S — CID 146389887

IUPAC3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C40H47F4N5O4S/c1-24-18-32-33(45-39(54(7,50)51)46-38(32)49-17-16-47(4)21-26(49)3)20-31(24)35-36(40(42,43)44)25(2)19-34(37(35)41)48(22-27-8-12-29(52-5)13-9-27)23-28-10-14-30(53-6)15-11-28/h8-15,19,24,26,31H,16-18,20-23H2,1-7H3/t24?,26-,31?/m0/s1
InChIKeyCQOLUFCYFSKYEH-WVJHBXLRSA-N
MW769.91 g/mol
LogP7.23
Rot. Bonds10

About 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 146389887) has the molecular formula C40H47F4N5O4S and a molecular weight of 769.91 g/mol. Its IUPAC name is 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
PubChem CID146389887
Molecular FormulaC40H47F4N5O4S
Molecular Weight769.91 g/mol
Exact Mass769.33
IUPAC Name3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C40H47F4N5O4S/c1-24-18-32-33(45-39(54(7,50)51)46-38(32)49-17-16-47(4)21-26(49)3)20-31(24)35-36(40(42,43)44)25(2)19-34(37(35)41)48(22-27-8-12-29(52-5)13-9-27)23-28-10-14-30(53-6)15-11-28/h8-15,19,24,26,31H,16-18,20-23H2,1-7H3/t24?,26-,31?/m0/s1
InChIKeyCQOLUFCYFSKYEH-WVJHBXLRSA-N
XLogP7.23
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (CID 146389887) is 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C)C[C@@H]5C)c4CC3C)c2F)cc1.
What is the InChIKey of 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is CQOLUFCYFSKYEH-WVJHBXLRSA-N. The full InChI is InChI=1S/C40H47F4N5O4S/c1-24-18-32-33(45-39(54(7,50)51)46-38(32)49-17-16-47(4)21-26(49)3)20-31(24)35-36(40(42,43)44)25(2)19-34(37(35)41)48(22-27-8-12-29(52-5)13-9-27)23-28-10-14-30(53-6)15-11-28/h8-15,19,24,26,31H,16-18,20-23H2,1-7H3/t24?,26-,31?/m0/s1.
What are the key properties of 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?
3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 769.91 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 146389887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).