N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide

C19H20FN5O — CID 59355000

IUPACN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN5O/c1-25-18(22-12-23-25)14-5-7-15(8-6-14)19(26)24-17(11-21)10-13-3-2-4-16(20)9-13/h2-9,12,17H,10-11,21H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyKDEGDPBWTQXBRQ-KRWDZBQOSA-N
MW353.40 g/mol
LogP1.92
Rot. Bonds6

About N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 59355000) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID59355000
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC NameN-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN5O/c1-25-18(22-12-23-25)14-5-7-15(8-6-14)19(26)24-17(11-21)10-13-3-2-4-16(20)9-13/h2-9,12,17H,10-11,21H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyKDEGDPBWTQXBRQ-KRWDZBQOSA-N
XLogP1.92
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide (CID 59355000) is N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide is Cn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2cccc(F)c2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is KDEGDPBWTQXBRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-25-18(22-12-23-25)14-5-7-15(8-6-14)19(26)24-17(11-21)10-13-3-2-4-16(20)9-13/h2-9,12,17H,10-11,21H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 353.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 59355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).