(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C21H24FN5O — CID 59841212

IUPAC(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC(n2nnc3ccccc32)CC1)Cc1ccccc1F
InChIInChI=1S/C21H24FN5O/c22-18-6-2-1-5-15(18)13-16(23)14-21(28)26-11-9-17(10-12-26)27-20-8-4-3-7-19(20)24-25-27/h1-8,16-17H,9-14,23H2/t16-/m1/s1
InChIKeyYQFXBOFTBVYHHX-MRXNPFEDSA-N
MW381.45 g/mol
LogP2.69
Rot. Bonds5

About (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 59841212) has the molecular formula C21H24FN5O and a molecular weight of 381.45 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID59841212
Molecular FormulaC21H24FN5O
Molecular Weight381.45 g/mol
Exact Mass381.20
IUPAC Name(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC(n2nnc3ccccc32)CC1)Cc1ccccc1F
InChIInChI=1S/C21H24FN5O/c22-18-6-2-1-5-15(18)13-16(23)14-21(28)26-11-9-17(10-12-26)27-20-8-4-3-7-19(20)24-25-27/h1-8,16-17H,9-14,23H2/t16-/m1/s1
InChIKeyYQFXBOFTBVYHHX-MRXNPFEDSA-N
XLogP2.69
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone
CID 3229070
Cmdc.202100576, 19d
CID 156907378
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-indan-5-yl-acetamide
CID 645302
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 650975

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 59841212) is (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC(n2nnc3ccccc32)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is YQFXBOFTBVYHHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24FN5O/c22-18-6-2-1-5-15(18)13-16(23)14-21(28)26-11-9-17(10-12-26)27-20-8-4-3-7-19(20)24-25-27/h1-8,16-17H,9-14,23H2/t16-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 381.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(benzotriazol-1-yl)piperidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 59841212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).