2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline

C35H36F5N5O2 — CID 155681796

IUPAC2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(F)c(C(F)(F)F)c(C3CCc4c(ncnc4N4CCNCC4)C3)c2F)cc1
InChIInChI=1S/C35H36F5N5O2/c1-46-25-8-3-22(4-9-25)19-45(20-23-5-10-26(47-2)11-6-23)30-18-28(36)32(35(38,39)40)31(33(30)37)24-7-12-27-29(17-24)42-21-43-34(27)44-15-13-41-14-16-44/h3-6,8-11,18,21,24,41H,7,12-17,19-20H2,1-2H3
InChIKeyGHPXAXUSYRDGHN-UHFFFAOYSA-N
MW653.70 g/mol
LogP6.68
Rot. Bonds9

About 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline

2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline (PubChem CID 155681796) has the molecular formula C35H36F5N5O2 and a molecular weight of 653.70 g/mol. Its IUPAC name is 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline
PubChem CID155681796
Molecular FormulaC35H36F5N5O2
Molecular Weight653.70 g/mol
Exact Mass653.28
IUPAC Name2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(F)c(C(F)(F)F)c(C3CCc4c(ncnc4N4CCNCC4)C3)c2F)cc1
InChIInChI=1S/C35H36F5N5O2/c1-46-25-8-3-22(4-9-25)19-45(20-23-5-10-26(47-2)11-6-23)30-18-28(36)32(35(38,39)40)31(33(30)37)24-7-12-27-29(17-24)42-21-43-34(27)44-15-13-41-14-16-44/h3-6,8-11,18,21,24,41H,7,12-17,19-20H2,1-2H3
InChIKeyGHPXAXUSYRDGHN-UHFFFAOYSA-N
XLogP6.68
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline (CID 155681796) is 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(F)c(C(F)(F)F)c(C3CCc4c(ncnc4N4CCNCC4)C3)c2F)cc1.
What is the InChIKey of 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline?
The InChIKey is GHPXAXUSYRDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F5N5O2/c1-46-25-8-3-22(4-9-25)19-45(20-23-5-10-26(47-2)11-6-23)30-18-28(36)32(35(38,39)40)31(33(30)37)24-7-12-27-29(17-24)42-21-43-34(27)44-15-13-41-14-16-44/h3-6,8-11,18,21,24,41H,7,12-17,19-20H2,1-2H3.
What are the key properties of 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline?
2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline has a molecular weight of 653.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 155681796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).