(3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C41H47F4N5O6S — CID 175075877

About (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175075877) has the molecular formula C41H47F4N5O6S and a molecular weight of 813.92 g/mol. Its IUPAC name is (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175075877
• Molecular Formula: C41H47F4N5O6S
• Molecular Weight: 813.92 g/mol
• Exact Mass: 813.32
• IUPAC Name: (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: CCC1Cc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)O)C[C@@H]2C)CC1c1c(F)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc(C)c1C(F)(F)F
• InChI: InChI=1S/C41H47F4N5O6S/c1-7-28-19-32-33(46-39(57(6,53)54)47-38(32)50-17-16-48(40(51)52)21-25(50)3)20-31(28)35-36(41(43,44)45)24(2)18-34(37(35)42)49(22-26-8-12-29(55-4)13-9-26)23-27-10-14-30(56-5)15-11-27/h8-15,18,25,28,31H,7,16-17,19-23H2,1-6H3,(H,51,52)/t25-,28?,31?/m0/s1
• InChIKey: RSGLXNHFAZHKFB-INKRBTFSSA-N
• XLogP: 7.67
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.92
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175075877) is (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCC1Cc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)O)C[C@@H]2C)CC1c1c(F)c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc(C)c1C(F)(F)F.

What is the InChIKey of (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is RSGLXNHFAZHKFB-INKRBTFSSA-N. The full InChI is InChI=1S/C41H47F4N5O6S/c1-7-28-19-32-33(46-39(57(6,53)54)47-38(32)50-17-16-48(40(51)52)21-25(50)3)20-31(28)35-36(41(43,44)45)24(2)18-34(37(35)42)49(22-26-8-12-29(55-4)13-9-26)23-27-10-14-30(56-5)15-11-27/h8-15,18,25,28,31H,7,16-17,19-23H2,1-6H3,(H,51,52)/t25-,28?,31?/m0/s1.

What are the key properties of (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 813.92 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175075877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).