1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C37H37F4N9O — CID 68943070

IUPAC1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C37H37F4N9O/c38-29-7-2-26(3-8-29)24-48-16-12-27(13-17-48)34(51)45-30-9-4-25(5-10-30)23-44-33-31-22-28(37(39,40)41)6-11-32(31)46-36(47-33)50-20-18-49(19-21-50)35-42-14-1-15-43-35/h1-11,14-15,22,27H,12-13,16-21,23-24H2,(H,45,51)(H,44,46,47)
InChIKeyWPFAWDSGQHLDJA-UHFFFAOYSA-N
MW699.76 g/mol
LogP6.37
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68943070) has the molecular formula C37H37F4N9O and a molecular weight of 699.76 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68943070
Molecular FormulaC37H37F4N9O
Molecular Weight699.76 g/mol
Exact Mass699.31
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C37H37F4N9O/c38-29-7-2-26(3-8-29)24-48-16-12-27(13-17-48)34(51)45-30-9-4-25(5-10-30)23-44-33-31-22-28(37(39,40)41)6-11-32(31)46-36(47-33)50-20-18-49(19-21-50)35-42-14-1-15-43-35/h1-11,14-15,22,27H,12-13,16-21,23-24H2,(H,45,51)(H,44,46,47)
InChIKeyWPFAWDSGQHLDJA-UHFFFAOYSA-N
XLogP6.37
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68943070) is 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)nc3ccc(C(F)(F)F)cc23)cc1)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is WPFAWDSGQHLDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N9O/c38-29-7-2-26(3-8-29)24-48-16-12-27(13-17-48)34(51)45-30-9-4-25(5-10-30)23-44-33-31-22-28(37(39,40)41)6-11-32(31)46-36(47-33)50-20-18-49(19-21-50)35-42-14-1-15-43-35/h1-11,14-15,22,27H,12-13,16-21,23-24H2,(H,45,51)(H,44,46,47).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 699.76 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[4-[[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68943070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).