N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride

C22H28ClF3N6O — CID 118977339

IUPACN-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl
InChIInChI=1S/C22H27F3N6O.ClH/c1-13(32)27-15-5-4-10-31(12-15)20-16-6-2-3-7-19(16)29-21(30-20)28-14-8-9-18(26)17(11-14)22(23,24)25;/h8-9,11,15H,2-7,10,12,26H2,1H3,(H,27,32)(H,28,29,30);1H/t15-;/m1./s1
InChIKeyCOGIRIJSMQQVSV-XFULWGLBSA-N
MW484.95 g/mol
LogP4.23
Rot. Bonds4

About N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride

N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride (PubChem CID 118977339) has the molecular formula C22H28ClF3N6O and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
PubChem CID118977339
Molecular FormulaC22H28ClF3N6O
Molecular Weight484.95 g/mol
Exact Mass484.20
IUPAC NameN-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl
InChIInChI=1S/C22H27F3N6O.ClH/c1-13(32)27-15-5-4-10-31(12-15)20-16-6-2-3-7-19(16)29-21(30-20)28-14-8-9-18(26)17(11-14)22(23,24)25;/h8-9,11,15H,2-7,10,12,26H2,1H3,(H,27,32)(H,28,29,30);1H/t15-;/m1./s1
InChIKeyCOGIRIJSMQQVSV-XFULWGLBSA-N
XLogP4.23
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride (CID 118977339) is N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride is CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccc(N)c(C(F)(F)F)c3)nc3c2CCCC3)C1.Cl.
What is the InChIKey of N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The InChIKey is COGIRIJSMQQVSV-XFULWGLBSA-N. The full InChI is InChI=1S/C22H27F3N6O.ClH/c1-13(32)27-15-5-4-10-31(12-15)20-16-6-2-3-7-19(16)29-21(30-20)28-14-8-9-18(26)17(11-14)22(23,24)25;/h8-9,11,15H,2-7,10,12,26H2,1H3,(H,27,32)(H,28,29,30);1H/t15-;/m1./s1.
What are the key properties of N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride has a molecular weight of 484.95 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 118977339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).