(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C18H22F3N5O — CID 155955430

IUPAC(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1nc(C2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C2)n[nH]1
InChIInChI=1S/C18H22F3N5O/c1-10-23-18(25-24-10)11-3-2-4-26(9-11)17(27)7-13(22)5-12-6-15(20)16(21)8-14(12)19/h6,8,11,13H,2-5,7,9,22H2,1H3,(H,23,24,25)/t11?,13-/m1/s1
InChIKeyDSFGESBLDKYXTC-GLGOKHISSA-N
MW381.40 g/mol
LogP2.20
Rot. Bonds5

About (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 155955430) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID155955430
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1nc(C2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C2)n[nH]1
InChIInChI=1S/C18H22F3N5O/c1-10-23-18(25-24-10)11-3-2-4-26(9-11)17(27)7-13(22)5-12-6-15(20)16(21)8-14(12)19/h6,8,11,13H,2-5,7,9,22H2,1H3,(H,23,24,25)/t11?,13-/m1/s1
InChIKeyDSFGESBLDKYXTC-GLGOKHISSA-N
XLogP2.20
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-3-yl]ethanesulfonamide
CID 91544696
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
1-[2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69255914
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
CID 69255911
3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143828355
(3R)-3-amino-1-[(2S)-2-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-methylbutan-1-one;(E)-but-2-enedioic acid
CID 89482692
(3R)-3-amino-1-[(2S)-2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487920
3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69256513
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 155955430) is (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is Cc1nc(C2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C2)n[nH]1.
What is the InChIKey of (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is DSFGESBLDKYXTC-GLGOKHISSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-10-23-18(25-24-10)11-3-2-4-26(9-11)17(27)7-13(22)5-12-6-15(20)16(21)8-14(12)19/h6,8,11,13H,2-5,7,9,22H2,1H3,(H,23,24,25)/t11?,13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 381.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 155955430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).