[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol

C27H25ClF3N5O — CID 23537009

IUPAC[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC1
InChIInChI=1S/C27H25ClF3N5O/c28-22-2-1-11-32-25(22)18-3-8-21-23(14-18)34-24(15-36-12-9-17(16-37)10-13-36)35-26(21)33-20-6-4-19(5-7-20)27(29,30)31/h1-8,11,14,17,37H,9-10,12-13,15-16H2,(H,33,34,35)
InChIKeyJCVYAXJLCQOCEG-UHFFFAOYSA-N
MW527.98 g/mol
LogP6.31
Rot. Bonds6

About [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol

[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol (PubChem CID 23537009) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol
PubChem CID23537009
Molecular FormulaC27H25ClF3N5O
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC1
InChIInChI=1S/C27H25ClF3N5O/c28-22-2-1-11-32-25(22)18-3-8-21-23(14-18)34-24(15-36-12-9-17(16-37)10-13-36)35-26(21)33-20-6-4-19(5-7-20)27(29,30)31/h1-8,11,14,17,37H,9-10,12-13,15-16H2,(H,33,34,35)
InChIKeyJCVYAXJLCQOCEG-UHFFFAOYSA-N
XLogP6.31
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol (CID 23537009) is [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol is OCC1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4Cl)cc3n2)CC1.
What is the InChIKey of [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is JCVYAXJLCQOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c28-22-2-1-11-32-25(22)18-3-8-21-23(14-18)34-24(15-36-12-9-17(16-37)10-13-36)35-26(21)33-20-6-4-19(5-7-20)27(29,30)31/h1-8,11,14,17,37H,9-10,12-13,15-16H2,(H,33,34,35).
What are the key properties of [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol?
[1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 527.98 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 23537009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).