N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide

C26H29F4N5O — CID 142228779

IUPACN-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN(C)c1nc(NCC2CCC(CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)nc2ccccc12
InChIInChI=1S/C26H29F4N5O/c1-35(2)23-19-5-3-4-6-22(19)33-25(34-23)32-15-17-9-7-16(8-10-17)14-31-24(36)20-13-18(26(28,29)30)11-12-21(20)27/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeySLTZFLWXOUUVSE-UHFFFAOYSA-N
MW503.54 g/mol
LogP5.50
Rot. Bonds7

About N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 142228779) has the molecular formula C26H29F4N5O and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID142228779
Molecular FormulaC26H29F4N5O
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC NameN-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN(C)c1nc(NCC2CCC(CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)nc2ccccc12
InChIInChI=1S/C26H29F4N5O/c1-35(2)23-19-5-3-4-6-22(19)33-25(34-23)32-15-17-9-7-16(8-10-17)14-31-24(36)20-13-18(26(28,29)30)11-12-21(20)27/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeySLTZFLWXOUUVSE-UHFFFAOYSA-N
XLogP5.50
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 142228779) is N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide is CN(C)c1nc(NCC2CCC(CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)nc2ccccc12.
What is the InChIKey of N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is SLTZFLWXOUUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O/c1-35(2)23-19-5-3-4-6-22(19)33-25(34-23)32-15-17-9-7-16(8-10-17)14-31-24(36)20-13-18(26(28,29)30)11-12-21(20)27/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,31,36)(H,32,33,34).
What are the key properties of N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 503.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142228779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).