N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

C47H50F6N10O5 — CID 87952665

IUPACN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCN1CCN(c2ncc3cc(NC(=O)CCc4ccc(OC(F)(F)F)cc4)ccc3n2)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(N3CCN(CCO)CC3)ncc2c1
InChIInChI=1S/C24H26F3N5O3.C23H24F3N5O2/c25-24(26,27)35-20-5-1-17(2-6-20)3-8-22(34)29-19-4-7-21-18(15-19)16-28-23(30-21)32-11-9-31(10-12-32)13-14-33;1-30-10-12-31(13-11-30)22-27-15-17-14-18(5-8-20(17)29-22)28-21(32)9-4-16-2-6-19(7-3-16)33-23(24,25)26/h1-2,4-7,15-16,33H,3,8-14H2,(H,29,34);2-3,5-8,14-15H,4,9-13H2,1H3,(H,28,32)
InChIKeyJEUQSPZJLYOCJW-UHFFFAOYSA-N
MW948.97 g/mol
LogP7.07
Rot. Bonds14

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 87952665) has the molecular formula C47H50F6N10O5 and a molecular weight of 948.97 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID87952665
Molecular FormulaC47H50F6N10O5
Molecular Weight948.97 g/mol
Exact Mass948.39
IUPAC NameN-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCN1CCN(c2ncc3cc(NC(=O)CCc4ccc(OC(F)(F)F)cc4)ccc3n2)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(N3CCN(CCO)CC3)ncc2c1
InChIInChI=1S/C24H26F3N5O3.C23H24F3N5O2/c25-24(26,27)35-20-5-1-17(2-6-20)3-8-22(34)29-19-4-7-21-18(15-19)16-28-23(30-21)32-11-9-31(10-12-32)13-14-33;1-30-10-12-31(13-11-30)22-27-15-17-14-18(5-8-20(17)29-22)28-21(32)9-4-16-2-6-19(7-3-16)33-23(24,25)26/h1-2,4-7,15-16,33H,3,8-14H2,(H,29,34);2-3,5-8,14-15H,4,9-13H2,1H3,(H,28,32)
InChIKeyJEUQSPZJLYOCJW-UHFFFAOYSA-N
XLogP7.07
TPSA161.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 87952665) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is CN1CCN(c2ncc3cc(NC(=O)CCc4ccc(OC(F)(F)F)cc4)ccc3n2)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(N3CCN(CCO)CC3)ncc2c1.
What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is JEUQSPZJLYOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3.C23H24F3N5O2/c25-24(26,27)35-20-5-1-17(2-6-20)3-8-22(34)29-19-4-7-21-18(15-19)16-28-23(30-21)32-11-9-31(10-12-32)13-14-33;1-30-10-12-31(13-11-30)22-27-15-17-14-18(5-8-20(17)29-22)28-21(32)9-4-16-2-6-19(7-3-16)33-23(24,25)26/h1-2,4-7,15-16,33H,3,8-14H2,(H,29,34);2-3,5-8,14-15H,4,9-13H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 948.97 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 87952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).