2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol

C27H31F3N4O2 — CID 118610411

IUPAC2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C27H31F3N4O2/c1-33(15-16-35)19-7-8-22-21(17-19)24(32-25(31-22)26(11-12-26)27(28,29)30)34-13-9-18(10-14-34)20-5-3-4-6-23(20)36-2/h3-8,17-18,35H,9-16H2,1-2H3
InChIKeyRFRDMPKLPBPXEU-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.04
Rot. Bonds7

About 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol

2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol (PubChem CID 118610411) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol
PubChem CID118610411
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C27H31F3N4O2/c1-33(15-16-35)19-7-8-22-21(17-19)24(32-25(31-22)26(11-12-26)27(28,29)30)34-13-9-18(10-14-34)20-5-3-4-6-23(20)36-2/h3-8,17-18,35H,9-16H2,1-2H3
InChIKeyRFRDMPKLPBPXEU-UHFFFAOYSA-N
XLogP5.04
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol (CID 118610411) is 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol is COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCO)cc23)CC1.
What is the InChIKey of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol?
The InChIKey is RFRDMPKLPBPXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-33(15-16-35)19-7-8-22-21(17-19)24(32-25(31-22)26(11-12-26)27(28,29)30)34-13-9-18(10-14-34)20-5-3-4-6-23(20)36-2/h3-8,17-18,35H,9-16H2,1-2H3.
What are the key properties of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol?
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol has a molecular weight of 500.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 118610411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).