4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid

C38H39F4N9O5 — CID 68516427

IUPAC4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)O)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C38H39F4N9O5/c1-23-45-34(48-36(46-23)51(21-24-5-9-28(54-2)10-6-24)22-25-7-11-29(55-3)12-8-25)30-17-26(19-43-33(30)47-27-18-31(39)35(56-4)44-20-27)32(38(40,41)42)49-13-15-50(16-14-49)37(52)53/h5-12,17-20,32H,13-16,21-22H2,1-4H3,(H,43,47)(H,52,53)
InChIKeyYMBHGQZFTOOJNA-UHFFFAOYSA-N
MW777.78 g/mol
LogP6.65
Rot. Bonds13

About 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid

4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid (PubChem CID 68516427) has the molecular formula C38H39F4N9O5 and a molecular weight of 777.78 g/mol. Its IUPAC name is 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid
PubChem CID68516427
Molecular FormulaC38H39F4N9O5
Molecular Weight777.78 g/mol
Exact Mass777.30
IUPAC Name4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)O)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C38H39F4N9O5/c1-23-45-34(48-36(46-23)51(21-24-5-9-28(54-2)10-6-24)22-25-7-11-29(55-3)12-8-25)30-17-26(19-43-33(30)47-27-18-31(39)35(56-4)44-20-27)32(38(40,41)42)49-13-15-50(16-14-49)37(52)53/h5-12,17-20,32H,13-16,21-22H2,1-4H3,(H,43,47)(H,52,53)
InChIKeyYMBHGQZFTOOJNA-UHFFFAOYSA-N
XLogP6.65
TPSA151.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.78
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid (CID 68516427) is 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)O)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid?
The InChIKey is YMBHGQZFTOOJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F4N9O5/c1-23-45-34(48-36(46-23)51(21-24-5-9-28(54-2)10-6-24)22-25-7-11-29(55-3)12-8-25)30-17-26(19-43-33(30)47-27-18-31(39)35(56-4)44-20-27)32(38(40,41)42)49-13-15-50(16-14-49)37(52)53/h5-12,17-20,32H,13-16,21-22H2,1-4H3,(H,43,47)(H,52,53).
What are the key properties of 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid?
4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid has a molecular weight of 777.78 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68516427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).